GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrigidguess_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452087
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Single point Structure
Method(s): UHF

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2878.29402266 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

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0062

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1336 0.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.3385 -343.0647 -349.8934 1.9140 0.0000 0.0000

JOB |

Energies



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