GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_C2_2_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452082
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2878.32595747 Eh
Zero-point correction 1.400986 Eh
Thermal correction to Energy 1.458540 Eh
Thermal correction to Enthalpy 1.459485 Eh
Thermal correction to Gibbs Free Energy 1.311911 Eh
Sum of electronic and zero-point Energies -2876.924972 Eh
Sum of electronic and thermal Energies -2876.867417 Eh
Sum of electronic and thermal Enthalpies -2876.866473 Eh
Sum of electronic and thermal Free Energies -2877.014047 Eh

Energy Value Units
H53CC 1.08568128 Eh
H54CC 1.08545315 Eh
H55CC 1.08243275 Eh
H56CC 1.08535278 Eh
H63CC 1.08413007 Eh
H64CC 1.08434677 Eh
H65CC 1.08520412 Eh
H66CC 1.08476651 Eh
C13CC 119.41577465 Eh
C23CC 119.84495172 Eh
H13CC 118.9769694 Eh
H23CC 119.62772679 Eh
C14CC 121.99677054 Eh
C24CC 121.21904011 Eh
H14CC 120.55296004 Eh
H24CC 120.3801815 Eh
C15CC 118.88714909 Eh
C25CC 119.18945452 Eh
H15CC 119.26560708 Eh
H25CC 119.25916366 Eh
C16CC 121.28649927 Eh
C26CC 121.50383854 Eh
C51CC 124.70132792 Eh
C61CC 121.76045076 Eh
C52CC 117.18378174 Eh
C62CC 117.0791573 Eh
H51CC 108.73282213 Eh
H61CC 107.61299631 Eh
H52CC 107.88851818 Eh
H62CC 108.12878529 Eh
C53CC 110.95110377 Eh
C63CC 111.06208112 Eh
C54CC 111.8316029 Eh
C64CC 112.20439933 Eh
C55CC 111.42629344 Eh
C65CC 111.61068475 Eh
C56CC 111.78176422 Eh
C66CC 111.06993992 Eh
H53ACC 110.19474745 Eh
H53BCC 111.46728307 Eh
H53CCC 110.67406194 Eh
H54ACC 111.2643788 Eh
H54BCC 110.05204587 Eh
H54CCC 110.56317859 Eh
H55ACC 110.02917803 Eh
H55BCC 111.21130829 Eh
H55CCC 110.73826242 Eh
H56ACC 110.02036205 Eh
H56BCC 111.98948342 Eh
H56CCC 110.56880034 Eh
H63ACC 110.11721179 Eh
H63BCC 110.52884777 Eh
H63CCC 111.51694316 Eh
H64ACC 109.91095125 Eh
H64BCC 111.02024522 Eh
H64CCC 111.27116612 Eh
H65ACC 110.45469442 Eh
H65BCC 111.0200194 Eh
H65CCC 110.52200601 Eh
H66ACC 110.08037035 Eh
H66BCC 110.63136097 Eh
H66CCC 111.35913068 Eh
C13CCN 176.44067312 Eh
C23CCN 176.10192312 Eh
H13CCC 178.83932755 Eh
H23CCC 180.84053171 Eh
C14CCC -2.11521122 Eh
C24CCC 0.61578679 Eh
H14CCC 181.00249191 Eh
H24CCC 179.50530473 Eh
C15CCC 0.8111314 Eh
C25CCC -1.50289666 Eh
H15CCC 180.59242226 Eh
H25CCC 181.44640825 Eh
C16CCC 0.77257317 Eh
C26CCC 0.14719595 Eh
C51CCN -2.18456166 Eh
C61CCN -1.16752114 Eh
C52CCC 180.10835258 Eh
C62CCC 184.29422556 Eh
H51CCC 4.86056075 Eh
H61CCC -16.11132341 Eh
H52CCC 6.39376226 Eh
H62CCC -1.86673659 Eh
C53CCC 122.97101747 Eh
C63CCC 102.32616246 Eh
C54CCC -112.9484694 Eh
C64CCC -135.08628125 Eh
C55CCC 124.55313015 Eh
C65CCC 116.70691308 Eh
C56CCC -113.22708968 Eh
C66CCC -119.03512393 Eh
H53ACCC 184.10445123 Eh
H53BCCC 64.48414372 Eh
H53CCCC -55.99335828 Eh
H54ACCC 298.95363497 Eh
H54BCCC 178.98139141 Eh
H54CCCC 59.46698533 Eh
H55ACCC 186.85509255 Eh
H55BCCC 67.30116653 Eh
H55CCCC -53.20822128 Eh
H56ACCC 173.939803 Eh
H56BCCC 53.49160059 Eh
H56CCCC -66.80399807 Eh
H63ACCC 182.69297234 Eh
H63BCCC 63.24755499 Eh
H63CCCC -57.10720154 Eh
H64ACCC 172.04287243 Eh
H64BCCC 52.03296762 Eh
H64CCCC -68.75864118 Eh
H65ACCC 176.55666807 Eh
H65BCCC 56.7410437 Eh
H65CCCC -63.61929229 Eh
H66ACCC 174.72030266 Eh
H66BCCC 55.03132796 Eh
H66CCCC -65.41572159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1466 0.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1738 -342.4382 -349.9084 2.1669 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2878.32595744 Eh
Zero-point correction 1.400986 Eh
Thermal correction to Energy 1.458540 Eh
Thermal correction to Enthalpy 1.459485 Eh
Thermal correction to Gibbs Free Energy 1.311911 Eh
Sum of electronic and zero-point Energies -2876.924972 Eh
Sum of electronic and thermal Energies -2876.867417 Eh
Sum of electronic and thermal Enthalpies -2876.866473 Eh
Sum of electronic and thermal Free Energies -2877.014047 Eh

Energy Value Units
H53CC 1.08568128 Eh
H54CC 1.08545315 Eh
H55CC 1.08243275 Eh
H56CC 1.08535278 Eh
H63CC 1.08413007 Eh
H64CC 1.08434677 Eh
H65CC 1.08520412 Eh
H66CC 1.08476651 Eh
C13CC 119.41577465 Eh
C23CC 119.84495172 Eh
H13CC 118.9769694 Eh
H23CC 119.62772679 Eh
C14CC 121.99677054 Eh
C24CC 121.21904011 Eh
H14CC 120.55296004 Eh
H24CC 120.3801815 Eh
C15CC 118.88714909 Eh
C25CC 119.18945452 Eh
H15CC 119.26560708 Eh
H25CC 119.25916366 Eh
C16CC 121.28649927 Eh
C26CC 121.50383854 Eh
C51CC 124.70132792 Eh
C61CC 121.76045076 Eh
C52CC 117.18378174 Eh
C62CC 117.0791573 Eh
H51CC 108.73282213 Eh
H61CC 107.61299631 Eh
H52CC 107.88851818 Eh
H62CC 108.12878529 Eh
C53CC 110.95110377 Eh
C63CC 111.06208112 Eh
C54CC 111.8316029 Eh
C64CC 112.20439933 Eh
C55CC 111.42629344 Eh
C65CC 111.61068475 Eh
C56CC 111.78176422 Eh
C66CC 111.06993992 Eh
H53ACC 110.19474745 Eh
H53BCC 111.46728307 Eh
H53CCC 110.67406194 Eh
H54ACC 111.2643788 Eh
H54BCC 110.05204587 Eh
H54CCC 110.56317859 Eh
H55ACC 110.02917803 Eh
H55BCC 111.21130829 Eh
H55CCC 110.73826242 Eh
H56ACC 110.02036205 Eh
H56BCC 111.98948342 Eh
H56CCC 110.56880034 Eh
H63ACC 110.11721179 Eh
H63BCC 110.52884777 Eh
H63CCC 111.51694316 Eh
H64ACC 109.91095125 Eh
H64BCC 111.02024522 Eh
H64CCC 111.27116612 Eh
H65ACC 110.45469442 Eh
H65BCC 111.0200194 Eh
H65CCC 110.52200601 Eh
H66ACC 110.08037035 Eh
H66BCC 110.63136097 Eh
H66CCC 111.35913068 Eh
C13CCN 176.44067312 Eh
C23CCN 176.10192312 Eh
H13CCC 178.83932755 Eh
H23CCC 180.84053171 Eh
C14CCC -2.11521122 Eh
C24CCC 0.61578679 Eh
H14CCC 181.00249191 Eh
H24CCC 179.50530473 Eh
C15CCC 0.8111314 Eh
C25CCC -1.50289666 Eh
H15CCC 180.59242226 Eh
H25CCC 181.44640825 Eh
C16CCC 0.77257317 Eh
C26CCC 0.14719595 Eh
C51CCN -2.18456166 Eh
C61CCN -1.16752114 Eh
C52CCC 180.10835258 Eh
C62CCC 184.29422556 Eh
H51CCC 4.86056075 Eh
H61CCC -16.11132341 Eh
H52CCC 6.39376226 Eh
H62CCC -1.86673659 Eh
C53CCC 122.97101747 Eh
C63CCC 102.32616246 Eh
C54CCC -112.9484694 Eh
C64CCC -135.08628125 Eh
C55CCC 124.55313015 Eh
C65CCC 116.70691308 Eh
C56CCC -113.22708968 Eh
C66CCC -119.03512393 Eh
H53ACCC 184.10445123 Eh
H53BCCC 64.48414372 Eh
H53CCCC -55.99335828 Eh
H54ACCC 298.95363497 Eh
H54BCCC 178.98139141 Eh
H54CCCC 59.46698533 Eh
H55ACCC 186.85509255 Eh
H55BCCC 67.30116653 Eh
H55CCCC -53.20822128 Eh
H56ACCC 173.939803 Eh
H56BCCC 53.49160059 Eh
H56CCCC -66.80399807 Eh
H63ACCC 182.69297234 Eh
H63BCCC 63.24755499 Eh
H63CCCC -57.10720154 Eh
H64ACCC 172.04287243 Eh
H64BCCC 52.03296762 Eh
H64CCCC -68.75864118 Eh
H65ACCC 176.55666807 Eh
H65BCCC 56.7410437 Eh
H65CCCC -63.61929229 Eh
H66ACCC 174.72030266 Eh
H66BCCC 55.03132796 Eh
H66CCCC -65.41572159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1466 0.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1738 -342.4382 -349.9084 2.1669 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2896.84623750 Eh

Energy Value Units
H53CC 1.08377864 Eh
H54CC 1.08299715 Eh
H55CC 1.07710027 Eh
H56CC 1.08386027 Eh
H63CC 1.08116397 Eh
H64CC 1.08382192 Eh
H65CC 1.08270824 Eh
H66CC 1.08320754 Eh
C13CC 119.52447511 Eh
C23CC 119.34767583 Eh
H13CC 119.26281385 Eh
H23CC 119.42771092 Eh
C14CC 121.42613878 Eh
C24CC 121.34277246 Eh
H14CC 120.39749746 Eh
H24CC 120.29592044 Eh
C15CC 119.24197092 Eh
C25CC 119.33442155 Eh
H15CC 119.3051797 Eh
H25CC 119.38974685 Eh
C16CC 121.36175396 Eh
C26CC 121.29285667 Eh
C51CC 123.01227635 Eh
C61CC 122.2603273 Eh
C52CC 117.75867555 Eh
C62CC 117.51446717 Eh
H51CC 108.21586495 Eh
H61CC 107.85139174 Eh
H52CC 107.9349253 Eh
H62CC 108.15310316 Eh
C53CC 111.40500408 Eh
C63CC 110.55163087 Eh
C54CC 111.17737585 Eh
C64CC 112.17203701 Eh
C55CC 111.50802518 Eh
C65CC 111.52259921 Eh
C56CC 111.03837168 Eh
C66CC 110.92349601 Eh
H53ACC 109.89390153 Eh
H53BCC 111.43379411 Eh
H53CCC 110.75879717 Eh
H54ACC 110.66270836 Eh
H54BCC 110.32569394 Eh
H54CCC 110.54762631 Eh
H55ACC 109.77513879 Eh
H55BCC 110.96587574 Eh
H55CCC 111.22512042 Eh
H56ACC 110.07566764 Eh
H56BCC 112.31131762 Eh
H56CCC 110.06968194 Eh
H63ACC 110.11534845 Eh
H63BCC 109.88840967 Eh
H63CCC 112.07529402 Eh
H64ACC 109.52511048 Eh
H64BCC 111.3681718 Eh
H64CCC 111.12745249 Eh
H65ACC 110.33309099 Eh
H65BCC 110.86095807 Eh
H65CCC 110.49409276 Eh
H66ACC 110.05840537 Eh
H66BCC 110.71612458 Eh
H66CCC 111.15227085 Eh
C13CCN 176.21531303 Eh
C23CCN 175.13847367 Eh
H13CCC 178.89453126 Eh
H23CCC 180.55485043 Eh
C14CCC -2.24391496 Eh
C24CCC 0.68424929 Eh
H14CCC 180.9490529 Eh
H24CCC 179.42886327 Eh
C15CCC 0.75140044 Eh
C25CCC -1.16412943 Eh
H15CCC 180.46994658 Eh
H25CCC 181.07792851 Eh
C16CCC 0.87954266 Eh
C26CCC -0.2904213 Eh
C51CCN -2.74384302 Eh
C61CCN -2.77137785 Eh
C52CCC 180.07961892 Eh
C62CCC 184.34569661 Eh
H51CCC 7.67719965 Eh
H61CCC -16.89398886 Eh
H52CCC 7.4328151 Eh
H62CCC -1.73576024 Eh
C53CCC 125.70084171 Eh
C63CCC 102.50963568 Eh
C54CCC -110.52467973 Eh
C64CCC -136.17530846 Eh
C55CCC 125.90645845 Eh
C65CCC 116.88859755 Eh
C56CCC -112.71429223 Eh
C66CCC -119.23713291 Eh
H53ACCC 185.56109258 Eh
H53BCCC 66.20340992 Eh
H53CCCC -54.46636368 Eh
H54ACCC 298.65565304 Eh
H54BCCC 178.71796054 Eh
H54CCCC 58.88698083 Eh
H55ACCC 184.54736347 Eh
H55BCCC 65.539187 Eh
H55CCCC -55.42899304 Eh
H56ACCC 175.20987412 Eh
H56BCCC 54.2156666 Eh
H56CCCC -65.83287429 Eh
H63ACCC 181.77433195 Eh
H63BCCC 62.62664826 Eh
H63CCCC -57.59694968 Eh
H64ACCC 172.87041429 Eh
H64BCCC 53.02384199 Eh
H64CCCC -68.55234532 Eh
H65ACCC 179.52094293 Eh
H65BCCC 59.81447874 Eh
H65CCCC -60.57310013 Eh
H66ACCC 175.23419112 Eh
H66BCCC 55.24765855 Eh
H66CCCC -65.06834548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1085 0.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.3744 -368.6553 -366.3074 4.7061 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2896.84623750 Eh
Zero-point correction 1.273832 Eh
Thermal correction to Energy 1.332687 Eh
Thermal correction to Enthalpy 1.333631 Eh
Thermal correction to Gibbs Free Energy 1.184628 Eh
Sum of electronic and zero-point Energies -2895.572406 Eh
Sum of electronic and thermal Energies -2895.513550 Eh
Sum of electronic and thermal Enthalpies -2895.512606 Eh
Sum of electronic and thermal Free Energies -2895.661610 Eh

Energy Value Units
H53CC 1.08377864 Eh
H54CC 1.08299715 Eh
H55CC 1.07710027 Eh
H56CC 1.08386027 Eh
H63CC 1.08116397 Eh
H64CC 1.08382192 Eh
H65CC 1.08270824 Eh
H66CC 1.08320754 Eh
C13CC 119.52447511 Eh
C23CC 119.34767583 Eh
H13CC 119.26281385 Eh
H23CC 119.42771092 Eh
C14CC 121.42613878 Eh
C24CC 121.34277246 Eh
H14CC 120.39749746 Eh
H24CC 120.29592044 Eh
C15CC 119.24197092 Eh
C25CC 119.33442155 Eh
H15CC 119.3051797 Eh
H25CC 119.38974685 Eh
C16CC 121.36175396 Eh
C26CC 121.29285667 Eh
C51CC 123.01227635 Eh
C61CC 122.2603273 Eh
C52CC 117.75867555 Eh
C62CC 117.51446717 Eh
H51CC 108.21586495 Eh
H61CC 107.85139174 Eh
H52CC 107.9349253 Eh
H62CC 108.15310316 Eh
C53CC 111.40500408 Eh
C63CC 110.55163087 Eh
C54CC 111.17737585 Eh
C64CC 112.17203701 Eh
C55CC 111.50802518 Eh
C65CC 111.52259921 Eh
C56CC 111.03837168 Eh
C66CC 110.92349601 Eh
H53ACC 109.89390153 Eh
H53BCC 111.43379411 Eh
H53CCC 110.75879717 Eh
H54ACC 110.66270836 Eh
H54BCC 110.32569394 Eh
H54CCC 110.54762631 Eh
H55ACC 109.77513879 Eh
H55BCC 110.96587574 Eh
H55CCC 111.22512042 Eh
H56ACC 110.07566764 Eh
H56BCC 112.31131762 Eh
H56CCC 110.06968194 Eh
H63ACC 110.11534845 Eh
H63BCC 109.88840967 Eh
H63CCC 112.07529402 Eh
H64ACC 109.52511048 Eh
H64BCC 111.3681718 Eh
H64CCC 111.12745249 Eh
H65ACC 110.33309099 Eh
H65BCC 110.86095807 Eh
H65CCC 110.49409276 Eh
H66ACC 110.05840537 Eh
H66BCC 110.71612458 Eh
H66CCC 111.15227085 Eh
C13CCN 176.21531303 Eh
C23CCN 175.13847367 Eh
H13CCC 178.89453126 Eh
H23CCC 180.55485043 Eh
C14CCC -2.24391496 Eh
C24CCC 0.68424929 Eh
H14CCC 180.9490529 Eh
H24CCC 179.42886327 Eh
C15CCC 0.75140044 Eh
C25CCC -1.16412943 Eh
H15CCC 180.46994658 Eh
H25CCC 181.07792851 Eh
C16CCC 0.87954266 Eh
C26CCC -0.2904213 Eh
C51CCN -2.74384302 Eh
C61CCN -2.77137785 Eh
C52CCC 180.07961892 Eh
C62CCC 184.34569661 Eh
H51CCC 7.67719965 Eh
H61CCC -16.89398886 Eh
H52CCC 7.4328151 Eh
H62CCC -1.73576024 Eh
C53CCC 125.70084171 Eh
C63CCC 102.50963568 Eh
C54CCC -110.52467973 Eh
C64CCC -136.17530846 Eh
C55CCC 125.90645845 Eh
C65CCC 116.88859755 Eh
C56CCC -112.71429223 Eh
C66CCC -119.23713291 Eh
H53ACCC 185.56109258 Eh
H53BCCC 66.20340992 Eh
H53CCCC -54.46636368 Eh
H54ACCC 298.65565304 Eh
H54BCCC 178.71796054 Eh
H54CCCC 58.88698083 Eh
H55ACCC 184.54736347 Eh
H55BCCC 65.539187 Eh
H55CCCC -55.42899304 Eh
H56ACCC 175.20987412 Eh
H56BCCC 54.2156666 Eh
H56CCCC -65.83287429 Eh
H63ACCC 181.77433195 Eh
H63BCCC 62.62664826 Eh
H63CCCC -57.59694968 Eh
H64ACCC 172.87041429 Eh
H64BCCC 53.02384199 Eh
H64CCCC -68.55234532 Eh
H65ACCC 179.52094293 Eh
H65BCCC 59.81447874 Eh
H65CCCC -60.57310013 Eh
H66ACCC 175.23419112 Eh
H66BCCC 55.24765855 Eh
H66CCCC -65.06834548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1085 0.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.3744 -368.6553 -366.3074 4.7061 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2912.58816975 Eh

Energy Value Units
H53CC 1.08507906 Eh
H54CC 1.0840471 Eh
H55CC 1.07848395 Eh
H56CC 1.08539528 Eh
H63CC 1.08259073 Eh
H64CC 1.0852653 Eh
H65CC 1.08359024 Eh
H66CC 1.0847593 Eh
C13CC 119.17460246 Eh
C23CC 119.07923537 Eh
H13CC 119.06199559 Eh
H23CC 119.39880597 Eh
C14CC 121.98610532 Eh
C24CC 121.69054387 Eh
H14CC 120.59297449 Eh
H24CC 120.43970598 Eh
C15CC 118.83680305 Eh
C25CC 119.03663911 Eh
H15CC 119.00946846 Eh
H25CC 119.09991205 Eh
C16CC 121.7240947 Eh
C26CC 121.66470974 Eh
C51CC 124.69071459 Eh
C61CC 123.42040766 Eh
C52CC 116.55352455 Eh
C62CC 116.72584094 Eh
H51CC 108.50496284 Eh
H61CC 108.02610073 Eh
H52CC 108.17527082 Eh
H62CC 108.00169352 Eh
C53CC 111.2747478 Eh
C63CC 111.48719026 Eh
C54CC 112.21581902 Eh
C64CC 112.55118059 Eh
C55CC 111.98215004 Eh
C65CC 112.04176187 Eh
C56CC 111.88019382 Eh
C66CC 111.3456568 Eh
H53ACC 110.34263536 Eh
H53BCC 112.16965759 Eh
H53CCC 111.17267409 Eh
H54ACC 111.68603377 Eh
H54BCC 110.32968517 Eh
H54CCC 111.0472992 Eh
H55ACC 110.01015444 Eh
H55BCC 111.74970517 Eh
H55CCC 111.39435918 Eh
H56ACC 110.2260133 Eh
H56BCC 112.98819158 Eh
H56CCC 110.81511956 Eh
H63ACC 110.19547338 Eh
H63BCC 110.73429536 Eh
H63CCC 112.72336035 Eh
H64ACC 109.83766045 Eh
H64BCC 111.73855686 Eh
H64CCC 111.81245376 Eh
H65ACC 110.69227552 Eh
H65BCC 111.49666586 Eh
H65CCC 110.97959198 Eh
H66ACC 110.23410393 Eh
H66BCC 111.1580657 Eh
H66CCC 112.06458444 Eh
C13CCN 175.86386871 Eh
C23CCN 175.36632768 Eh
H13CCC 178.65977245 Eh
H23CCC 180.49873269 Eh
C14CCC -2.62900589 Eh
C24CCC 0.35991079 Eh
H14CCC 181.16298354 Eh
H24CCC 179.3895088 Eh
C15CCC 0.89907075 Eh
C25CCC -1.57055936 Eh
H15CCC 180.68315043 Eh
H25CCC 181.57549753 Eh
C16CCC 1.01337953 Eh
C26CCC -0.00646535 Eh
C51CCN -2.30528468 Eh
C61CCN -1.58402751 Eh
C52CCC 180.48086277 Eh
C62CCC 185.42610609 Eh
H51CCC 4.86262817 Eh
H61CCC -17.17181041 Eh
H52CCC 7.64407656 Eh
H62CCC -2.41870311 Eh
C53CCC 122.48541333 Eh
C63CCC 101.72619626 Eh
C54CCC -112.74805315 Eh
C64CCC -135.72653724 Eh
C55CCC 125.32799644 Eh
C65CCC 116.06325226 Eh
C56CCC -112.13203643 Eh
C66CCC -119.02101506 Eh
H53ACCC 185.12278492 Eh
H53BCCC 65.73007741 Eh
H53CCCC -54.86135131 Eh
H54ACCC 297.87684422 Eh
H54BCCC 178.0550496 Eh
H54CCCC 58.50366879 Eh
H55ACCC 186.51130007 Eh
H55BCCC 67.48446561 Eh
H55CCCC -53.45709106 Eh
H56ACCC 173.04326255 Eh
H56BCCC 52.08769117 Eh
H56CCCC -68.11439364 Eh
H63ACCC 182.54507772 Eh
H63BCCC 63.49168919 Eh
H63CCCC -57.00351094 Eh
H64ACCC 170.94181775 Eh
H64BCCC 50.8722222 Eh
H64CCCC -70.53383842 Eh
H65ACCC 178.32370979 Eh
H65BCCC 58.76778822 Eh
H65CCCC -61.72049676 Eh
H66ACCC 173.89135818 Eh
H66BCCC 54.08901883 Eh
H66CCCC -66.42563372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1311 0.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.2533 -367.1894 -361.9413 3.0312 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2912.58816975 Eh
Zero-point correction 1.270413 Eh
Thermal correction to Energy 1.329323 Eh
Thermal correction to Enthalpy 1.330267 Eh
Thermal correction to Gibbs Free Energy 1.182248 Eh
Sum of electronic and zero-point Energies -2911.317757 Eh
Sum of electronic and thermal Energies -2911.258847 Eh
Sum of electronic and thermal Enthalpies -2911.257903 Eh
Sum of electronic and thermal Free Energies -2911.405922 Eh

Energy Value Units
H53CC 1.08507906 Eh
H54CC 1.0840471 Eh
H55CC 1.07848395 Eh
H56CC 1.08539528 Eh
H63CC 1.08259073 Eh
H64CC 1.0852653 Eh
H65CC 1.08359024 Eh
H66CC 1.0847593 Eh
C13CC 119.17460246 Eh
C23CC 119.07923537 Eh
H13CC 119.06199559 Eh
H23CC 119.39880597 Eh
C14CC 121.98610532 Eh
C24CC 121.69054387 Eh
H14CC 120.59297449 Eh
H24CC 120.43970598 Eh
C15CC 118.83680305 Eh
C25CC 119.03663911 Eh
H15CC 119.00946846 Eh
H25CC 119.09991205 Eh
C16CC 121.7240947 Eh
C26CC 121.66470974 Eh
C51CC 124.69071459 Eh
C61CC 123.42040766 Eh
C52CC 116.55352455 Eh
C62CC 116.72584094 Eh
H51CC 108.50496284 Eh
H61CC 108.02610073 Eh
H52CC 108.17527082 Eh
H62CC 108.00169352 Eh
C53CC 111.2747478 Eh
C63CC 111.48719026 Eh
C54CC 112.21581902 Eh
C64CC 112.55118059 Eh
C55CC 111.98215004 Eh
C65CC 112.04176187 Eh
C56CC 111.88019382 Eh
C66CC 111.3456568 Eh
H53ACC 110.34263536 Eh
H53BCC 112.16965759 Eh
H53CCC 111.17267409 Eh
H54ACC 111.68603377 Eh
H54BCC 110.32968517 Eh
H54CCC 111.0472992 Eh
H55ACC 110.01015444 Eh
H55BCC 111.74970517 Eh
H55CCC 111.39435918 Eh
H56ACC 110.2260133 Eh
H56BCC 112.98819158 Eh
H56CCC 110.81511956 Eh
H63ACC 110.19547338 Eh
H63BCC 110.73429536 Eh
H63CCC 112.72336035 Eh
H64ACC 109.83766045 Eh
H64BCC 111.73855686 Eh
H64CCC 111.81245376 Eh
H65ACC 110.69227552 Eh
H65BCC 111.49666586 Eh
H65CCC 110.97959198 Eh
H66ACC 110.23410393 Eh
H66BCC 111.1580657 Eh
H66CCC 112.06458444 Eh
C13CCN 175.86386871 Eh
C23CCN 175.36632768 Eh
H13CCC 178.65977245 Eh
H23CCC 180.49873269 Eh
C14CCC -2.62900589 Eh
C24CCC 0.35991079 Eh
H14CCC 181.16298354 Eh
H24CCC 179.3895088 Eh
C15CCC 0.89907075 Eh
C25CCC -1.57055936 Eh
H15CCC 180.68315043 Eh
H25CCC 181.57549753 Eh
C16CCC 1.01337953 Eh
C26CCC -0.00646535 Eh
C51CCN -2.30528468 Eh
C61CCN -1.58402751 Eh
C52CCC 180.48086277 Eh
C62CCC 185.42610609 Eh
H51CCC 4.86262817 Eh
H61CCC -17.17181041 Eh
H52CCC 7.64407656 Eh
H62CCC -2.41870311 Eh
C53CCC 122.48541333 Eh
C63CCC 101.72619626 Eh
C54CCC -112.74805315 Eh
C64CCC -135.72653724 Eh
C55CCC 125.32799644 Eh
C65CCC 116.06325226 Eh
C56CCC -112.13203643 Eh
C66CCC -119.02101506 Eh
H53ACCC 185.12278492 Eh
H53BCCC 65.73007741 Eh
H53CCCC -54.86135131 Eh
H54ACCC 297.87684422 Eh
H54BCCC 178.0550496 Eh
H54CCCC 58.50366879 Eh
H55ACCC 186.51130007 Eh
H55BCCC 67.48446561 Eh
H55CCCC -53.45709106 Eh
H56ACCC 173.04326255 Eh
H56BCCC 52.08769117 Eh
H56CCCC -68.11439364 Eh
H63ACCC 182.54507772 Eh
H63BCCC 63.49168919 Eh
H63CCCC -57.00351094 Eh
H64ACCC 170.94181775 Eh
H64BCCC 50.8722222 Eh
H64CCCC -70.53383842 Eh
H65ACCC 178.32370979 Eh
H65BCCC 58.76778822 Eh
H65CCCC -61.72049676 Eh
H66ACCC 173.89135818 Eh
H66BCCC 54.08901883 Eh
H66CCCC -66.42563372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1311 0.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.2533 -367.1894 -361.9413 3.0312 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2912.62209527 Eh

Energy Value Units
H53CC 1.08529688 Eh
H54CC 1.08419402 Eh
H55CC 1.07893115 Eh
H56CC 1.08564807 Eh
H63CC 1.0829262 Eh
H64CC 1.08552146 Eh
H65CC 1.0836559 Eh
H66CC 1.08509928 Eh
C13CC 119.14263189 Eh
C23CC 119.06073997 Eh
H13CC 119.13891492 Eh
H23CC 119.47415428 Eh
C14CC 121.99722151 Eh
C24CC 121.68909969 Eh
H14CC 120.59929106 Eh
H24CC 120.44279151 Eh
C15CC 118.82854333 Eh
C25CC 119.02535709 Eh
H15CC 118.92622849 Eh
H25CC 119.01698036 Eh
C16CC 121.73780187 Eh
C26CC 121.6775554 Eh
C51CC 124.67670025 Eh
C61CC 123.39835995 Eh
C52CC 116.54598468 Eh
C62CC 116.75123386 Eh
H51CC 108.42836915 Eh
H61CC 108.01678408 Eh
H52CC 108.22083172 Eh
H62CC 107.95958736 Eh
C53CC 111.41944892 Eh
C63CC 111.48970658 Eh
C54CC 112.2123682 Eh
C64CC 112.63839266 Eh
C55CC 112.07468196 Eh
C65CC 112.08922426 Eh
C56CC 111.8974714 Eh
C66CC 111.42427471 Eh
H53ACC 110.26402214 Eh
H53BCC 112.20381984 Eh
H53CCC 111.2474608 Eh
H54ACC 111.65913233 Eh
H54BCC 110.27012378 Eh
H54CCC 111.16730065 Eh
H55ACC 109.93789184 Eh
H55BCC 111.80328721 Eh
H55CCC 111.50525824 Eh
H56ACC 110.16286085 Eh
H56BCC 113.00079952 Eh
H56CCC 110.86837989 Eh
H63ACC 110.13013901 Eh
H63BCC 110.79963744 Eh
H63CCC 112.73205652 Eh
H64ACC 109.77778268 Eh
H64BCC 111.81173518 Eh
H64CCC 111.88340177 Eh
H65ACC 110.60812582 Eh
H65BCC 111.52287116 Eh
H65CCC 111.06007975 Eh
H66ACC 110.16755596 Eh
H66BCC 111.23845915 Eh
H66CCC 112.07288093 Eh
C13CCN 175.98560079 Eh
C23CCN 175.68122753 Eh
H13CCC 178.6683124 Eh
H23CCC 180.33453596 Eh
C14CCC -2.56218887 Eh
C24CCC 0.21463929 Eh
H14CCC 181.10302878 Eh
H24CCC 179.39062517 Eh
C15CCC 0.91867072 Eh
C25CCC -1.51244957 Eh
H15CCC 180.57659231 Eh
H25CCC 181.56629112 Eh
C16CCC 0.96086274 Eh
C26CCC 0.0594305 Eh
C51CCN -2.26188475 Eh
C61CCN -1.16405204 Eh
C52CCC 180.49728793 Eh
C62CCC 185.32393591 Eh
H51CCC 5.57445058 Eh
H61CCC -16.77139573 Eh
H52CCC 7.54751593 Eh
H62CCC -2.31694907 Eh
C53CCC 123.19222629 Eh
C63CCC 102.03629406 Eh
C54CCC -112.07281654 Eh
C64CCC -135.34262018 Eh
C55CCC 125.23401628 Eh
C65CCC 116.16080629 Eh
C56CCC -112.19851612 Eh
C66CCC -118.9525758 Eh
H53ACCC 185.26451242 Eh
H53BCCC 65.94625979 Eh
H53CCCC -54.71599254 Eh
H54ACCC 297.63089151 Eh
H54BCCC 177.88351485 Eh
H54CCCC 58.30715603 Eh
H55ACCC 186.08127671 Eh
H55BCCC 67.06215976 Eh
H55CCCC -53.93674136 Eh
H56ACCC 172.69324186 Eh
H56BCCC 51.74774591 Eh
H56CCCC -68.49214652 Eh
H63ACCC 183.15732848 Eh
H63BCCC 64.12269758 Eh
H63CCCC -56.39862555 Eh
H64ACCC 171.91936513 Eh
H64BCCC 51.89996952 Eh
H64CCCC -69.5609398 Eh
H65ACCC 178.38851718 Eh
H65BCCC 58.90246219 Eh
H65CCCC -61.63954663 Eh
H66ACCC 173.78564902 Eh
H66BCCC 53.97376189 Eh
H66CCCC -66.58839366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1776 0.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.5715 -373.4146 -369.8604 4.7930 0.0000 0.0000

JOB |

Energies



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