GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrelaxedguess_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452093
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2878.32189407 Eh

Energy Value Units
H53CC 1.08573542 Eh
H54CC 1.08554365 Eh
H55CC 1.08247192 Eh
H56CC 1.08536197 Eh
H63CC 1.08417403 Eh
H64CC 1.08435309 Eh
H65CC 1.08525225 Eh
H66CC 1.08477343 Eh
C13CC 119.42697996 Eh
C23CC 119.8114538 Eh
H13CC 119.00499665 Eh
H23CC 119.62748951 Eh
C14CC 121.93014114 Eh
C24CC 121.21183929 Eh
H14CC 120.53047565 Eh
H24CC 120.36460816 Eh
C15CC 118.93680894 Eh
C25CC 119.22170745 Eh
H15CC 119.26967093 Eh
H25CC 119.27200796 Eh
C16CC 121.27267172 Eh
C26CC 121.46495396 Eh
C51CC 124.49829449 Eh
C61CC 121.70483975 Eh
C52CC 117.33159908 Eh
C62CC 117.22413768 Eh
H51CC 108.65841942 Eh
H61CC 107.6070566 Eh
H52CC 107.86802755 Eh
H62CC 108.0688743 Eh
C53CC 110.99092912 Eh
C63CC 111.03512783 Eh
C54CC 111.81731706 Eh
C64CC 112.23938953 Eh
C55CC 111.43259957 Eh
C65CC 111.6615734 Eh
C56CC 111.76138239 Eh
C66CC 111.11714251 Eh
H53ACC 110.19386055 Eh
H53BCC 111.44894174 Eh
H53CCC 110.66101475 Eh
H54ACC 111.26732816 Eh
H54BCC 110.06820516 Eh
H54CCC 110.55033151 Eh
H55ACC 110.03871657 Eh
H55BCC 111.22129153 Eh
H55CCC 110.70557653 Eh
H56ACC 110.02775979 Eh
H56BCC 111.94625951 Eh
H56CCC 110.58498556 Eh
H63ACC 110.12730414 Eh
H63BCC 110.52503374 Eh
H63CCC 111.50225169 Eh
H64ACC 109.90031901 Eh
H64BCC 111.00549048 Eh
H64CCC 111.2806988 Eh
H65ACC 110.44043938 Eh
H65BCC 111.00945973 Eh
H65CCC 110.52745692 Eh
H66ACC 110.06119437 Eh
H66BCC 110.62576091 Eh
H66CCC 111.3754498 Eh
C13CCN 176.39883547 Eh
C23CCN 176.36971753 Eh
H13CCC 178.93640189 Eh
H23CCC 180.80519855 Eh
C14CCC -2.03103017 Eh
C24CCC 0.61430563 Eh
H14CCC 180.96397314 Eh
H24CCC 179.46238021 Eh
C15CCC 0.73735748 Eh
C25CCC -1.57509832 Eh
H15CCC 180.61277171 Eh
H25CCC 181.4905564 Eh
C16CCC 0.76539811 Eh
C26CCC 0.19061276 Eh
C51CCN -2.2075974 Eh
C61CCN -0.9020364 Eh
C52CCC 180.18788416 Eh
C62CCC 184.37585319 Eh
H51CCC 4.33629878 Eh
H61CCC -16.03857299 Eh
H52CCC 6.22966633 Eh
H62CCC -2.28620544 Eh
C53CCC 122.39449968 Eh
C63CCC 102.38987314 Eh
C54CCC -113.42751389 Eh
C64CCC -134.97752003 Eh
C55CCC 124.35723397 Eh
C65CCC 116.27396006 Eh
C56CCC -113.33980872 Eh
C66CCC -119.40269723 Eh
H53ACCC 184.11291911 Eh
H53BCCC 64.45018068 Eh
H53CCCC -56.01718983 Eh
H54ACCC 298.87039296 Eh
H54BCCC 178.88811692 Eh
H54CCCC 59.36898969 Eh
H55ACCC 186.51759432 Eh
H55BCCC 66.93808953 Eh
H55CCCC -53.56059665 Eh
H56ACCC 174.00392995 Eh
H56BCCC 53.57802987 Eh
H56CCCC -66.71955149 Eh
H63ACCC 182.81511783 Eh
H63BCCC 63.36198875 Eh
H63CCCC -56.97724246 Eh
H64ACCC 172.17055166 Eh
H64BCCC 52.17351851 Eh
H64CCCC -68.61590226 Eh
H65ACCC 176.95396352 Eh
H65BCCC 57.1221674 Eh
H65CCCC -63.23390457 Eh
H66ACCC 174.57147053 Eh
H66BCCC 54.90282148 Eh
H66CCCC -65.56326815 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1552 0.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1478 -342.2458 -349.7288 2.2994 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2896.80133038 Eh

Spin

S^2

S**2 before annihilation = 1.6551

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