GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_C2_2_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452084
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2929.02576125 Eh

Energy Value Units
H53CC 1.09569442 Eh
H54CC 1.09533576 Eh
H55CC 1.09099282 Eh
H56CC 1.09645178 Eh
H63CC 1.0940069 Eh
H64CC 1.0966263 Eh
H65CC 1.09478481 Eh
H66CC 1.09600698 Eh
C13CC 119.07089933 Eh
C23CC 119.00105537 Eh
H13CC 118.8514625 Eh
H23CC 119.0976542 Eh
C14CC 122.06003673 Eh
C24CC 121.67419289 Eh
H14CC 120.576584 Eh
H24CC 120.45667606 Eh
C15CC 118.82417075 Eh
C25CC 119.06765715 Eh
H15CC 119.25103435 Eh
H25CC 119.24608809 Eh
C16CC 121.7491382 Eh
C26CC 121.7492573 Eh
C51CC 124.31669661 Eh
C61CC 122.98412392 Eh
C52CC 116.95750259 Eh
C62CC 117.12181087 Eh
H51CC 108.29244366 Eh
H61CC 107.61606787 Eh
H52CC 107.92733169 Eh
H62CC 107.95303906 Eh
C53CC 111.63808686 Eh
C63CC 111.51621635 Eh
C54CC 111.83957198 Eh
C64CC 112.48287689 Eh
C55CC 111.79631672 Eh
C65CC 111.91257789 Eh
C56CC 112.00169821 Eh
C66CC 111.39357324 Eh
H53ACC 110.36167319 Eh
H53BCC 112.06874449 Eh
H53CCC 111.24974565 Eh
H54ACC 111.44808934 Eh
H54BCC 110.52604869 Eh
H54CCC 111.04907444 Eh
H55ACC 110.10974455 Eh
H55BCC 111.63888492 Eh
H55CCC 111.45090597 Eh
H56ACC 110.44397772 Eh
H56BCC 112.85528661 Eh
H56CCC 110.66328928 Eh
H63ACC 110.37655397 Eh
H63BCC 110.63821831 Eh
H63CCC 112.57587048 Eh
H64ACC 109.99288656 Eh
H64BCC 111.67206183 Eh
H64CCC 111.77593133 Eh
H65ACC 110.71446267 Eh
H65BCC 111.36191862 Eh
H65CCC 111.07200187 Eh
H66ACC 110.34949073 Eh
H66BCC 111.25432193 Eh
H66CCC 111.78812568 Eh
C13CCN 176.03254317 Eh
C23CCN 175.35961466 Eh
H13CCC 178.98661315 Eh
H23CCC 180.54446854 Eh
C14CCC -2.53567949 Eh
C24CCC 0.79874156 Eh
H14CCC 181.46031039 Eh
H24CCC 179.35292752 Eh
C15CCC 1.68126322 Eh
C25CCC -1.32171117 Eh
H15CCC 179.61638447 Eh
H25CCC 181.41091971 Eh
C16CCC 0.68741777 Eh
C26CCC -0.30600605 Eh
C51CCN -2.70145775 Eh
C61CCN -2.5585264 Eh
C52CCC 178.12933462 Eh
C62CCC 184.99763064 Eh
H51CCC 5.53739753 Eh
H61CCC -15.86489282 Eh
H52CCC 6.52741501 Eh
H62CCC -0.78210544 Eh
C53CCC 123.40290292 Eh
C63CCC 102.71805572 Eh
C54CCC -111.73897361 Eh
C64CCC -134.19246762 Eh
C55CCC 123.77861686 Eh
C65CCC 117.44924307 Eh
C56CCC -113.24780907 Eh
C66CCC -117.70474459 Eh
H53ACCC 183.95261345 Eh
H53BCCC 64.5657061 Eh
H53CCCC -55.92342297 Eh
H54ACCC 298.15620938 Eh
H54BCCC 178.27116379 Eh
H54CCCC 58.46594593 Eh
H55ACCC 185.69901791 Eh
H55BCCC 66.54446846 Eh
H55CCCC -54.25832499 Eh
H56ACCC 175.45407761 Eh
H56BCCC 54.35946039 Eh
H56CCCC -65.59868532 Eh
H63ACCC 182.05348884 Eh
H63BCCC 62.92999797 Eh
H63CCCC -57.38235019 Eh
H64ACCC 172.14793657 Eh
H64BCCC 52.12200251 Eh
H64CCCC -69.11985743 Eh
H65ACCC 179.24683884 Eh
H65BCCC 59.69149346 Eh
H65CCCC -60.63563432 Eh
H66ACCC 175.69918326 Eh
H66BCCC 55.71468563 Eh
H66CCCC -64.57341611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0338 0.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.1259 -362.7086 -360.8221 2.6022 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2929.02576125 Eh
Zero-point correction 1.186962 Eh
Thermal correction to Energy 1.250284 Eh
Thermal correction to Enthalpy 1.251228 Eh
Thermal correction to Gibbs Free Energy 1.092518 Eh
Sum of electronic and zero-point Energies -2927.838799 Eh
Sum of electronic and thermal Energies -2927.775477 Eh
Sum of electronic and thermal Enthalpies -2927.774533 Eh
Sum of electronic and thermal Free Energies -2927.933243 Eh

Energy Value Units
H53CC 1.09569442 Eh
H54CC 1.09533576 Eh
H55CC 1.09099282 Eh
H56CC 1.09645178 Eh
H63CC 1.0940069 Eh
H64CC 1.0966263 Eh
H65CC 1.09478481 Eh
H66CC 1.09600698 Eh
C13CC 119.07089933 Eh
C23CC 119.00105537 Eh
H13CC 118.8514625 Eh
H23CC 119.0976542 Eh
C14CC 122.06003673 Eh
C24CC 121.67419289 Eh
H14CC 120.576584 Eh
H24CC 120.45667606 Eh
C15CC 118.82417075 Eh
C25CC 119.06765715 Eh
H15CC 119.25103435 Eh
H25CC 119.24608809 Eh
C16CC 121.7491382 Eh
C26CC 121.7492573 Eh
C51CC 124.31669661 Eh
C61CC 122.98412392 Eh
C52CC 116.95750259 Eh
C62CC 117.12181087 Eh
H51CC 108.29244366 Eh
H61CC 107.61606787 Eh
H52CC 107.92733169 Eh
H62CC 107.95303906 Eh
C53CC 111.63808686 Eh
C63CC 111.51621635 Eh
C54CC 111.83957198 Eh
C64CC 112.48287689 Eh
C55CC 111.79631672 Eh
C65CC 111.91257789 Eh
C56CC 112.00169821 Eh
C66CC 111.39357324 Eh
H53ACC 110.36167319 Eh
H53BCC 112.06874449 Eh
H53CCC 111.24974565 Eh
H54ACC 111.44808934 Eh
H54BCC 110.52604869 Eh
H54CCC 111.04907444 Eh
H55ACC 110.10974455 Eh
H55BCC 111.63888492 Eh
H55CCC 111.45090597 Eh
H56ACC 110.44397772 Eh
H56BCC 112.85528661 Eh
H56CCC 110.66328928 Eh
H63ACC 110.37655397 Eh
H63BCC 110.63821831 Eh
H63CCC 112.57587048 Eh
H64ACC 109.99288656 Eh
H64BCC 111.67206183 Eh
H64CCC 111.77593133 Eh
H65ACC 110.71446267 Eh
H65BCC 111.36191862 Eh
H65CCC 111.07200187 Eh
H66ACC 110.34949073 Eh
H66BCC 111.25432193 Eh
H66CCC 111.78812568 Eh
C13CCN 176.03254317 Eh
C23CCN 175.35961466 Eh
H13CCC 178.98661315 Eh
H23CCC 180.54446854 Eh
C14CCC -2.53567949 Eh
C24CCC 0.79874156 Eh
H14CCC 181.46031039 Eh
H24CCC 179.35292752 Eh
C15CCC 1.68126322 Eh
C25CCC -1.32171117 Eh
H15CCC 179.61638447 Eh
H25CCC 181.41091971 Eh
C16CCC 0.68741777 Eh
C26CCC -0.30600605 Eh
C51CCN -2.70145775 Eh
C61CCN -2.5585264 Eh
C52CCC 178.12933462 Eh
C62CCC 184.99763064 Eh
H51CCC 5.53739753 Eh
H61CCC -15.86489282 Eh
H52CCC 6.52741501 Eh
H62CCC -0.78210544 Eh
C53CCC 123.40290292 Eh
C63CCC 102.71805572 Eh
C54CCC -111.73897361 Eh
C64CCC -134.19246762 Eh
C55CCC 123.77861686 Eh
C65CCC 117.44924307 Eh
C56CCC -113.24780907 Eh
C66CCC -117.70474459 Eh
H53ACCC 183.95261345 Eh
H53BCCC 64.5657061 Eh
H53CCCC -55.92342297 Eh
H54ACCC 298.15620938 Eh
H54BCCC 178.27116379 Eh
H54CCCC 58.46594593 Eh
H55ACCC 185.69901791 Eh
H55BCCC 66.54446846 Eh
H55CCCC -54.25832499 Eh
H56ACCC 175.45407761 Eh
H56BCCC 54.35946039 Eh
H56CCCC -65.59868532 Eh
H63ACCC 182.05348884 Eh
H63BCCC 62.92999797 Eh
H63CCCC -57.38235019 Eh
H64ACCC 172.14793657 Eh
H64BCCC 52.12200251 Eh
H64CCCC -69.11985743 Eh
H65ACCC 179.24683884 Eh
H65BCCC 59.69149346 Eh
H65CCCC -60.63563432 Eh
H66ACCC 175.69918326 Eh
H66BCCC 55.71468563 Eh
H66CCCC -64.57341611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0338 0.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.1259 -362.7089 -360.8229 2.6022 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2929.08308308 Eh

Energy Value Units
H53CC 1.09605972 Eh
H54CC 1.0954798 Eh
H55CC 1.09143372 Eh
H56CC 1.09689913 Eh
H63CC 1.09442103 Eh
H64CC 1.09684107 Eh
H65CC 1.09492454 Eh
H66CC 1.09641912 Eh
C13CC 119.03938234 Eh
C23CC 118.99133768 Eh
H13CC 118.97248608 Eh
H23CC 119.19592706 Eh
C14CC 122.06537829 Eh
C24CC 121.67996052 Eh
H14CC 120.58166596 Eh
H24CC 120.46092573 Eh
C15CC 118.82047055 Eh
C25CC 119.05016489 Eh
H15CC 119.1284401 Eh
H25CC 119.11729044 Eh
C16CC 121.77098586 Eh
C26CC 121.76522728 Eh
C51CC 124.31148931 Eh
C61CC 123.00126684 Eh
C52CC 116.95804025 Eh
C62CC 117.15759491 Eh
H51CC 108.24190089 Eh
H61CC 107.64609121 Eh
H52CC 107.97417959 Eh
H62CC 107.8924215 Eh
C53CC 111.74758667 Eh
C63CC 111.51141894 Eh
C54CC 111.89387849 Eh
C64CC 112.56740222 Eh
C55CC 111.92723354 Eh
C65CC 112.06598779 Eh
C56CC 112.03534204 Eh
C66CC 111.45148066 Eh
H53ACC 110.28988081 Eh
H53BCC 112.05149414 Eh
H53CCC 111.2881992 Eh
H54ACC 111.371732 Eh
H54BCC 110.45475792 Eh
H54CCC 111.12697207 Eh
H55ACC 110.05717116 Eh
H55BCC 111.66092277 Eh
H55CCC 111.56787148 Eh
H56ACC 110.37333541 Eh
H56BCC 112.87913383 Eh
H56CCC 110.66973084 Eh
H63ACC 110.32074338 Eh
H63BCC 110.64605014 Eh
H63CCC 112.56341829 Eh
H64ACC 109.97490314 Eh
H64BCC 111.74590466 Eh
H64CCC 111.78991464 Eh
H65ACC 110.60990935 Eh
H65BCC 111.34750612 Eh
H65CCC 111.18180851 Eh
H66ACC 110.2879993 Eh
H66BCC 111.30345502 Eh
H66CCC 111.74092206 Eh
C13CCN 176.1846986 Eh
C23CCN 175.71607944 Eh
H13CCC 178.95318029 Eh
H23CCC 180.29278296 Eh
C14CCC -2.54434348 Eh
C24CCC 0.57278151 Eh
H14CCC 181.37413898 Eh
H24CCC 179.31403891 Eh
C15CCC 1.59272345 Eh
C25CCC -1.34437079 Eh
H15CCC 179.61752209 Eh
H25CCC 181.48973757 Eh
C16CCC 0.73656934 Eh
C26CCC -0.17898445 Eh
C51CCN -2.51931056 Eh
C61CCN -1.96587103 Eh
C52CCC 178.36126641 Eh
C62CCC 185.07006436 Eh
H51CCC 6.07952415 Eh
H61CCC -15.29895986 Eh
H52CCC 6.59752294 Eh
H62CCC -0.67273623 Eh
C53CCC 123.9616021 Eh
C63CCC 103.28228895 Eh
C54CCC -111.27327381 Eh
C64CCC -133.65241541 Eh
C55CCC 123.86244069 Eh
C65CCC 117.62687169 Eh
C56CCC -113.21300978 Eh
C66CCC -117.63100517 Eh
H53ACCC 184.63615743 Eh
H53BCCC 65.29022858 Eh
H53CCCC -55.25149828 Eh
H54ACCC 297.72734732 Eh
H54BCCC 177.88646289 Eh
H54CCCC 58.05925108 Eh
H55ACCC 185.42743418 Eh
H55BCCC 66.24308672 Eh
H55CCCC -54.62459975 Eh
H56ACCC 174.5850131 Eh
H56BCCC 53.49920177 Eh
H56CCCC -66.49523311 Eh
H63ACCC 182.72959453 Eh
H63BCCC 63.58948699 Eh
H63CCCC -56.71585574 Eh
H64ACCC 172.92516935 Eh
H64BCCC 52.97839944 Eh
H64CCCC -68.29920186 Eh
H65ACCC 179.39126281 Eh
H65BCCC 59.87782195 Eh
H65CCCC -60.50868347 Eh
H66ACCC 175.23695887 Eh
H66BCCC 55.25515184 Eh
H66CCCC -65.08244964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0480 0.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.3566 -373.6394 -371.6406 4.2355 0.0000 0.0000

JOB |

Energies



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