GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_Ci_2_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452075
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 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: -1952.48896248 Eh

Energy Value Units
H12CC 119.58415944 Eh
H22CC 119.56225522 Eh
C13CC 120.89222731 Eh
C23CC 120.74109776 Eh
H13CC 119.25052749 Eh
H23CC 119.24181894 Eh
C14CC 120.76198086 Eh
C24CC 120.73617725 Eh
H14CC 120.55078475 Eh
H24CC 120.52383827 Eh
C15CC 118.83351076 Eh
C25CC 118.988554 Eh
H15CC 119.95391963 Eh
H25CC 119.96419205 Eh
C16CC 120.97856108 Eh
C26CC 120.761353 Eh
H16CC 119.04986336 Eh
H26CC 119.46619575 Eh
H12CCN 2.00758136 Eh
H22CCN -2.22645091 Eh
C13CCN 182.00047357 Eh
C23CCN 177.82987182 Eh
H13CCC 180.19764267 Eh
H23CCC 179.81816026 Eh
C14CCC 0.29724091 Eh
C24CCC 0.14409017 Eh
H14CCC 179.95487749 Eh
H24CCC 179.79942537 Eh
C15CCC 0.17946274 Eh
C25CCC -0.54822883 Eh
H15CCC 179.7038937 Eh
H25CCC 180.70131628 Eh
C16CCC -0.27253635 Eh
C26CCC 0.11415263 Eh
H16CCC 179.58567023 Eh
H26CCC 181.41441897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2227 -205.4590 -184.6487 1.1522 2.0164 2.5758

JOB |

Energies

Energy Value Units
SCF Done: -1952.48896248 Eh
Zero-point correction 0.587686 Eh
Thermal correction to Energy 0.614369 Eh
Thermal correction to Enthalpy 0.615314 Eh
Thermal correction to Gibbs Free Energy 0.522495 Eh
Sum of electronic and zero-point Energies -1951.901277 Eh
Sum of electronic and thermal Energies -1951.874593 Eh
Sum of electronic and thermal Enthalpies -1951.873649 Eh
Sum of electronic and thermal Free Energies -1951.966467 Eh

Energy Value Units
H12CC 119.58415944 Eh
H22CC 119.56225522 Eh
C13CC 120.89222731 Eh
C23CC 120.74109776 Eh
H13CC 119.25052749 Eh
H23CC 119.24181894 Eh
C14CC 120.76198086 Eh
C24CC 120.73617725 Eh
H14CC 120.55078475 Eh
H24CC 120.52383827 Eh
C15CC 118.83351076 Eh
C25CC 118.988554 Eh
H15CC 119.95391963 Eh
H25CC 119.96419205 Eh
C16CC 120.97856108 Eh
C26CC 120.761353 Eh
H16CC 119.04986336 Eh
H26CC 119.46619575 Eh
H12CCN 2.00758136 Eh
H22CCN -2.22645091 Eh
C13CCN 182.00047357 Eh
C23CCN 177.82987182 Eh
H13CCC 180.19764267 Eh
H23CCC 179.81816026 Eh
C14CCC 0.29724091 Eh
C24CCC 0.14409017 Eh
H14CCC 179.95487749 Eh
H24CCC 179.79942537 Eh
C15CCC 0.17946274 Eh
C25CCC -0.54822883 Eh
H15CCC 179.7038937 Eh
H25CCC 180.70131628 Eh
C16CCC -0.27253635 Eh
C26CCC 0.11415263 Eh
H16CCC 179.58567023 Eh
H26CCC 181.41441897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2227 -205.4590 -184.6487 1.1522 2.0164 2.5758

JOB |

Energies

Energy Value Units
SCF Done: -1965.23686268 Eh

Energy Value Units
H12CC 119.41539485 Eh
H22CC 119.60866478 Eh
C13CC 121.03753793 Eh
C23CC 120.79860426 Eh
H13CC 119.06538691 Eh
H23CC 119.07376023 Eh
C14CC 120.86325712 Eh
C24CC 120.91884604 Eh
H14CC 120.67926097 Eh
H24CC 120.64570918 Eh
C15CC 118.58234775 Eh
C25CC 118.66285139 Eh
H15CC 120.023436 Eh
H25CC 120.05881818 Eh
C16CC 121.03165895 Eh
C26CC 120.87157078 Eh
H16CC 118.8770383 Eh
H26CC 119.0942371 Eh
H12CCN -2.89718503 Eh
H22CCN 0.03067474 Eh
C13CCN 179.15865439 Eh
C23CCN 180.46688911 Eh
H13CCC 179.41803108 Eh
H23CCC 179.88973993 Eh
C14CCC 0.33452083 Eh
C24CCC 0.41161395 Eh
H14CCC 179.71557212 Eh
H24CCC 179.78442436 Eh
C15CCC 0.29542319 Eh
C25CCC -0.55104558 Eh
H15CCC 179.66781247 Eh
H25CCC 180.69258874 Eh
C16CCC -0.5061749 Eh
C26CCC -0.03094813 Eh
H16CCC 180.41016406 Eh
H26CCC 181.98052317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4510 -208.9994 -191.0190 1.8817 4.0795 4.7148

JOB |

Energies

Energy Value Units
SCF Done: -1965.23686268 Eh
Zero-point correction 0.547093 Eh
Thermal correction to Energy 0.573420 Eh
Thermal correction to Enthalpy 0.574364 Eh
Thermal correction to Gibbs Free Energy 0.486624 Eh
Sum of electronic and zero-point Energies -1964.689770 Eh
Sum of electronic and thermal Energies -1964.663443 Eh
Sum of electronic and thermal Enthalpies -1964.662499 Eh
Sum of electronic and thermal Free Energies -1964.750238 Eh

Energy Value Units
H12CC 119.41539485 Eh
H22CC 119.60866478 Eh
C13CC 121.03753793 Eh
C23CC 120.79860426 Eh
H13CC 119.06538691 Eh
H23CC 119.07376023 Eh
C14CC 120.86325712 Eh
C24CC 120.91884604 Eh
H14CC 120.67926097 Eh
H24CC 120.64570918 Eh
C15CC 118.58234775 Eh
C25CC 118.66285139 Eh
H15CC 120.023436 Eh
H25CC 120.05881818 Eh
C16CC 121.03165895 Eh
C26CC 120.87157078 Eh
H16CC 118.8770383 Eh
H26CC 119.0942371 Eh
H12CCN -2.89718503 Eh
H22CCN 0.03067474 Eh
C13CCN 179.15865439 Eh
C23CCN 180.46688911 Eh
H13CCC 179.41803108 Eh
H23CCC 179.88973993 Eh
C14CCC 0.33452083 Eh
C24CCC 0.41161395 Eh
H14CCC 179.71557212 Eh
H24CCC 179.78442436 Eh
C15CCC 0.29542319 Eh
C25CCC -0.55104558 Eh
H15CCC 179.66781247 Eh
H25CCC 180.69258874 Eh
C16CCC -0.5061749 Eh
C26CCC -0.03094813 Eh
H16CCC 180.41016406 Eh
H26CCC 181.98052317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4510 -208.9994 -191.0190 1.8817 4.0795 4.7148

JOB |

Energies

Energy Value Units
SCF Done: -1975.85320295 Eh

Energy Value Units
H12CC 120.1621321 Eh
H22CC 119.72185957 Eh
C13CC 120.80650568 Eh
C23CC 120.45504841 Eh
H13CC 118.83443949 Eh
H23CC 119.07190689 Eh
C14CC 121.19155742 Eh
C24CC 120.94899886 Eh
H14CC 120.81162622 Eh
H24CC 120.59722855 Eh
C15CC 118.31804796 Eh
C25CC 118.73669618 Eh
H15CC 120.06524667 Eh
H25CC 120.09339415 Eh
C16CC 121.14489842 Eh
C26CC 120.85261262 Eh
H16CC 118.6199167 Eh
H26CC 119.24019205 Eh
H12CCN 0.4473631 Eh
H22CCN 0.45305994 Eh
C13CCN 179.86598599 Eh
C23CCN 180.98449476 Eh
H13CCC 180.2921643 Eh
H23CCC 179.94116909 Eh
C14CCC 0.10414821 Eh
C24CCC 0.77674586 Eh
H14CCC 179.98864485 Eh
H24CCC 179.64090427 Eh
C15CCC 0.21695729 Eh
C25CCC -0.48510308 Eh
H15CCC 179.63995176 Eh
H25CCC 180.48273698 Eh
C16CCC -0.18324127 Eh
C26CCC -0.29321856 Eh
H16CCC 179.18532219 Eh
H26CCC 181.75242752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0054 -203.8755 -190.0104 -1.5156 -2.3377 1.6014

JOB |

Energies

Energy Value Units
SCF Done: -1975.85320295 Eh
Zero-point correction 0.542599 Eh
Thermal correction to Energy 0.569637 Eh
Thermal correction to Enthalpy 0.570582 Eh
Thermal correction to Gibbs Free Energy 0.480382 Eh
Sum of electronic and zero-point Energies -1975.310604 Eh
Sum of electronic and thermal Energies -1975.283566 Eh
Sum of electronic and thermal Enthalpies -1975.282621 Eh
Sum of electronic and thermal Free Energies -1975.372821 Eh

Energy Value Units
H12CC 120.1621321 Eh
H22CC 119.72185957 Eh
C13CC 120.80650568 Eh
C23CC 120.45504841 Eh
H13CC 118.83443949 Eh
H23CC 119.07190689 Eh
C14CC 121.19155742 Eh
C24CC 120.94899886 Eh
H14CC 120.81162622 Eh
H24CC 120.59722855 Eh
C15CC 118.31804796 Eh
C25CC 118.73669618 Eh
H15CC 120.06524667 Eh
H25CC 120.09339415 Eh
C16CC 121.14489842 Eh
C26CC 120.85261262 Eh
H16CC 118.6199167 Eh
H26CC 119.24019205 Eh
H12CCN 0.4473631 Eh
H22CCN 0.45305994 Eh
C13CCN 179.86598599 Eh
C23CCN 180.98449476 Eh
H13CCC 180.2921643 Eh
H23CCC 179.94116909 Eh
C14CCC 0.10414821 Eh
C24CCC 0.77674586 Eh
H14CCC 179.98864485 Eh
H24CCC 179.64090427 Eh
C15CCC 0.21695729 Eh
C25CCC -0.48510308 Eh
H15CCC 179.63995176 Eh
H25CCC 180.48273698 Eh
C16CCC -0.18324127 Eh
C26CCC -0.29321856 Eh
H16CCC 179.18532219 Eh
H26CCC 181.75242752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0054 -203.8756 -190.0104 -1.5156 -2.3377 1.6014

JOB |

Energies

Energy Value Units
SCF Done: -1975.88833756 Eh

Energy Value Units
H12CC 120.21366503 Eh
H22CC 119.81397792 Eh
C13CC 120.76379833 Eh
C23CC 120.50280161 Eh
H13CC 118.84890184 Eh
H23CC 119.06437511 Eh
C14CC 121.18735995 Eh
C24CC 120.96001686 Eh
H14CC 120.8043364 Eh
H24CC 120.62466664 Eh
C15CC 118.34363822 Eh
C25CC 118.68264545 Eh
H15CC 120.06592572 Eh
H25CC 120.08651148 Eh
C16CC 121.08135653 Eh
C26CC 120.8664992 Eh
H16CC 118.70103311 Eh
H26CC 119.14548793 Eh
H12CCN 0.66692841 Eh
H22CCN 0.26371527 Eh
C13CCN 180.01850027 Eh
C23CCN 180.83222012 Eh
H13CCC 180.31682818 Eh
H23CCC 179.86933211 Eh
C14CCC -0.05598732 Eh
C24CCC 0.67732255 Eh
H14CCC 180.07657171 Eh
H24CCC 179.68722471 Eh
C15CCC 0.19673082 Eh
C25CCC -0.41890194 Eh
H15CCC 179.60824726 Eh
H25CCC 180.53103963 Eh
C16CCC -0.00803993 Eh
C26CCC -0.31972837 Eh
H16CCC 178.90082116 Eh
H26CCC 181.76859696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2601 -209.8035 -194.3461 -1.7110 -5.7750 0.7342

JOB |

Energies

Energy Value Units
Zero-point correction 0.541405 Eh
Thermal correction to Energy 0.568673 Eh
Thermal correction to Enthalpy 0.569617 Eh
Thermal correction to Gibbs Free Energy 0.478370 Eh
Sum of electronic and zero-point Energies -1975.346932 Eh
Sum of electronic and thermal Energies -1975.319665 Eh
Sum of electronic and thermal Enthalpies -1975.318721 Eh
Sum of electronic and thermal Free Energies -1975.409967 Eh

Energy Value Units
H12CC 120.21366503 Eh
H22CC 119.81397792 Eh
C13CC 120.76379833 Eh
C23CC 120.50280161 Eh
H13CC 118.84890184 Eh
H23CC 119.06437511 Eh
C14CC 121.18735995 Eh
C24CC 120.96001686 Eh
H14CC 120.8043364 Eh
H24CC 120.62466664 Eh
C15CC 118.34363822 Eh
C25CC 118.68264545 Eh
H15CC 120.06592572 Eh
H25CC 120.08651148 Eh
C16CC 121.08135653 Eh
C26CC 120.8664992 Eh
H16CC 118.70103311 Eh
H26CC 119.14548793 Eh
H12CCN 0.66692841 Eh
H22CCN 0.26371527 Eh
C13CCN 180.01850027 Eh
C23CCN 180.83222012 Eh
H13CCC 180.31682818 Eh
H23CCC 179.86933211 Eh
C14CCC -0.05598732 Eh
C24CCC 0.67732255 Eh
H14CCC 180.07657171 Eh
H24CCC 179.68722471 Eh
C15CCC 0.19673082 Eh
C25CCC -0.41890194 Eh
H15CCC 179.60824726 Eh
H25CCC 180.53103963 Eh
C16CCC -0.00803993 Eh
C26CCC -0.31972837 Eh
H16CCC 178.90082116 Eh
H26CCC 181.76859696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2601 -209.8035 -194.3461 -1.7110 -5.7750 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -1985.55676573 Eh

Energy Value Units
H12CC 119.79557018 Eh
H22CC 119.44178616 Eh
C13CC 120.83766519 Eh
C23CC 120.52990762 Eh
H13CC 118.94124207 Eh
H23CC 119.04742391 Eh
C14CC 120.97730889 Eh
C24CC 120.90050089 Eh
H14CC 120.67556501 Eh
H24CC 120.56960846 Eh
C15CC 118.58921756 Eh
C25CC 118.81118408 Eh
H15CC 120.11594823 Eh
H25CC 120.12647718 Eh
C16CC 121.06231318 Eh
C26CC 120.89427585 Eh
H16CC 118.88006822 Eh
H26CC 119.25659618 Eh
H12CCN 0.13344435 Eh
H22CCN 0.5014858 Eh
C13CCN 179.71753227 Eh
C23CCN 181.32893963 Eh
H13CCC 180.24706655 Eh
H23CCC 179.80830022 Eh
C14CCC 0.48043281 Eh
C24CCC 0.53192557 Eh
H14CCC 179.68477284 Eh
H24CCC 179.78581597 Eh
C15CCC 0.09898033 Eh
C25CCC -0.4279691 Eh
H15CCC 179.64274885 Eh
H25CCC 180.54499251 Eh
C16CCC -0.31534193 Eh
C26CCC -0.22834359 Eh
H16CCC 179.54500793 Eh
H26CCC 181.80433042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6429 -207.0243 -187.6875 -0.7839 0.5604 1.9105

JOB |

Energies

Energy Value Units
SCF Done: -1985.55676573 Eh
Zero-point correction 0.505678 Eh
Thermal correction to Energy 0.534739 Eh
Thermal correction to Enthalpy 0.535683 Eh
Thermal correction to Gibbs Free Energy 0.442704 Eh
Sum of electronic and zero-point Energies -1985.051088 Eh
Sum of electronic and thermal Energies -1985.022027 Eh
Sum of electronic and thermal Enthalpies -1985.021083 Eh
Sum of electronic and thermal Free Energies -1985.114061 Eh

Energy Value Units
H12CC 119.79557018 Eh
H22CC 119.44178616 Eh
C13CC 120.83766519 Eh
C23CC 120.52990762 Eh
H13CC 118.94124207 Eh
H23CC 119.04742391 Eh
C14CC 120.97730889 Eh
C24CC 120.90050089 Eh
H14CC 120.67556501 Eh
H24CC 120.56960846 Eh
C15CC 118.58921756 Eh
C25CC 118.81118408 Eh
H15CC 120.11594823 Eh
H25CC 120.12647718 Eh
C16CC 121.06231318 Eh
C26CC 120.89427585 Eh
H16CC 118.88006822 Eh
H26CC 119.25659618 Eh
H12CCN 0.13344435 Eh
H22CCN 0.5014858 Eh
C13CCN 179.71753227 Eh
C23CCN 181.32893963 Eh
H13CCC 180.24706655 Eh
H23CCC 179.80830022 Eh
C14CCC 0.48043281 Eh
C24CCC 0.53192557 Eh
H14CCC 179.68477284 Eh
H24CCC 179.78581597 Eh
C15CCC 0.09898033 Eh
C25CCC -0.4279691 Eh
H15CCC 179.64274885 Eh
H25CCC 180.54499251 Eh
C16CCC -0.31534193 Eh
C26CCC -0.22834359 Eh
H16CCC 179.54500793 Eh
H26CCC 181.80433042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6430 -207.0247 -187.6876 -0.7840 0.5603 1.9107

JOB |

Energies

Energy Value Units
SCF Done: -1985.60315168 Eh

Energy Value Units
H12CC 119.87660129 Eh
H22CC 119.59345943 Eh
C13CC 120.89438947 Eh
C23CC 120.59048801 Eh
H13CC 118.9333122 Eh
H23CC 119.01979107 Eh
C14CC 120.99414928 Eh
C24CC 120.931176 Eh
H14CC 120.6928494 Eh
H24CC 120.60559503 Eh
C15CC 118.54024835 Eh
C25CC 118.73618716 Eh
H15CC 120.11462276 Eh
H25CC 120.13106354 Eh
C16CC 121.06733595 Eh
C26CC 120.89740864 Eh
H16CC 118.76390949 Eh
H26CC 119.10205729 Eh
H12CCN 0.04835512 Eh
H22CCN 0.44737659 Eh
C13CCN 179.86709311 Eh
C23CCN 181.24037739 Eh
H13CCC 180.17159937 Eh
H23CCC 179.73148902 Eh
C14CCC 0.45305706 Eh
C24CCC 0.40358384 Eh
H14CCC 179.64025435 Eh
H24CCC 179.82621642 Eh
C15CCC 0.07306867 Eh
C25CCC -0.39227658 Eh
H15CCC 179.61797381 Eh
H25CCC 180.67617394 Eh
C16CCC -0.28158023 Eh
C26CCC -0.23259041 Eh
H16CCC 179.46331579 Eh
H26CCC 181.93997543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2023 -214.1404 -192.2190 -0.7902 -0.6691 1.8917

JOB |

Energies

Energy Value Units
Zero-point correction 0.504616 Eh
Thermal correction to Energy 0.533813 Eh
Thermal correction to Enthalpy 0.534757 Eh
Thermal correction to Gibbs Free Energy 0.440888 Eh
Sum of electronic and zero-point Energies -1985.098536 Eh
Sum of electronic and thermal Energies -1985.069339 Eh
Sum of electronic and thermal Enthalpies -1985.068394 Eh
Sum of electronic and thermal Free Energies -1985.162264 Eh

Energy Value Units
H12CC 119.87660129 Eh
H22CC 119.59345943 Eh
C13CC 120.89438947 Eh
C23CC 120.59048801 Eh
H13CC 118.9333122 Eh
H23CC 119.01979107 Eh
C14CC 120.99414928 Eh
C24CC 120.931176 Eh
H14CC 120.6928494 Eh
H24CC 120.60559503 Eh
C15CC 118.54024835 Eh
C25CC 118.73618716 Eh
H15CC 120.11462276 Eh
H25CC 120.13106354 Eh
C16CC 121.06733595 Eh
C26CC 120.89740864 Eh
H16CC 118.76390949 Eh
H26CC 119.10205729 Eh
H12CCN 0.04835512 Eh
H22CCN 0.44737659 Eh
C13CCN 179.86709311 Eh
C23CCN 181.24037739 Eh
H13CCC 180.17159937 Eh
H23CCC 179.73148902 Eh
C14CCC 0.45305706 Eh
C24CCC 0.40358384 Eh
H14CCC 179.64025435 Eh
H24CCC 179.82621642 Eh
C15CCC 0.07306867 Eh
C25CCC -0.39227658 Eh
H15CCC 179.61797381 Eh
H25CCC 180.67617394 Eh
C16CCC -0.28158023 Eh
C26CCC -0.23259041 Eh
H16CCC 179.46331579 Eh
H26CCC 181.93997543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2023 -214.1404 -192.2190 -0.7902 -0.6691 1.8917

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