GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrelaxedguess_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452104
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: -2896.88208468 Eh

Energy Value Units
H53CC 1.08379454 Eh
H54CC 1.08311704 Eh
H55CC 1.08304655 Eh
H56CC 1.08368328 Eh
H63CC 1.08392529 Eh
H64CC 1.08381334 Eh
H65CC 1.08320925 Eh
H66CC 1.08397227 Eh
C13CC 119.15086535 Eh
C23CC 119.09242273 Eh
H13CC 119.66359605 Eh
H23CC 119.64001961 Eh
C14CC 120.85640688 Eh
C24CC 120.88486419 Eh
H14CC 120.05028672 Eh
H24CC 120.04753646 Eh
C15CC 119.8829515 Eh
C25CC 119.87905815 Eh
H15CC 119.49686155 Eh
H25CC 119.48726197 Eh
C16CC 120.92360417 Eh
C26CC 120.89431787 Eh
C51CC 121.25410603 Eh
C61CC 121.49734232 Eh
C52CC 119.59288775 Eh
C62CC 119.66379033 Eh
H51CC 107.76652722 Eh
H61CC 107.98657183 Eh
H52CC 107.46153676 Eh
H62CC 107.37020319 Eh
C53CC 110.8066242 Eh
C63CC 110.93420666 Eh
C54CC 111.45819409 Eh
C64CC 111.30942335 Eh
C55CC 110.80649577 Eh
C65CC 111.27442862 Eh
C56CC 111.40445022 Eh
C66CC 110.90643162 Eh
H53ACC 110.33450721 Eh
H53BCC 110.61025036 Eh
H53CCC 110.87797588 Eh
H54ACC 111.13585623 Eh
H54BCC 110.0173463 Eh
H54CCC 110.63150837 Eh
H55ACC 110.20958516 Eh
H55BCC 111.03262392 Eh
H55CCC 110.88486964 Eh
H56ACC 110.03688425 Eh
H56BCC 110.88001886 Eh
H56CCC 111.10007128 Eh
H63ACC 110.2078453 Eh
H63BCC 110.78874331 Eh
H63CCC 110.87717005 Eh
H64ACC 110.0178473 Eh
H64BCC 110.74765154 Eh
H64CCC 111.02936584 Eh
H65ACC 110.02857576 Eh
H65BCC 110.97514282 Eh
H65CCC 110.91118025 Eh
H66ACC 110.26906236 Eh
H66BCC 110.85136201 Eh
H66CCC 110.80748814 Eh
C13CCN 178.97275948 Eh
C23CCN 179.22727589 Eh
H13CCC 180.44771512 Eh
H23CCC 180.09876964 Eh
C14CCC 0.69586151 Eh
C24CCC 0.0891691 Eh
H14CCC 179.81725258 Eh
H24CCC 179.99387272 Eh
C15CCC -0.04926879 Eh
C25CCC 0.1577209 Eh
H15CCC 179.54434986 Eh
H25CCC 179.721576 Eh
C16CCC -0.53090375 Eh
C26CCC -0.13051428 Eh
C51CCN -0.89464164 Eh
C61CCN -0.64983111 Eh
C52CCC 179.97889442 Eh
C62CCC 179.88261536 Eh
H51CCC -5.42749954 Eh
H61CCC -1.88515567 Eh
H52CCC -3.82171692 Eh
H62CCC 2.80277063 Eh
C53CCC 113.15763227 Eh
C63CCC 116.64240447 Eh
C54CCC -123.4838123 Eh
C64CCC -119.86482444 Eh
C55CCC 114.20754277 Eh
C65CCC 121.11703211 Eh
C56CCC -122.17595326 Eh
C66CCC -115.50227663 Eh
H53ACCC 182.72078183 Eh
H53BCCC 63.00047162 Eh
H53CCCC -57.0311738 Eh
H54ACCC 295.4024954 Eh
H54BCCC 175.76885909 Eh
H54CCCC 55.94099367 Eh
H55ACCC 182.15199286 Eh
H55BCCC 62.29635307 Eh
H55CCCC -57.82150526 Eh
H56ACCC 176.11191383 Eh
H56BCCC 56.11895616 Eh
H56CCCC -64.34738064 Eh
H63ACCC 183.20489119 Eh
H63BCCC 63.55610328 Eh
H63CCCC -56.62154065 Eh
H64ACCC 177.89763789 Eh
H64BCCC 58.16405954 Eh
H64CCCC -62.49708479 Eh
H65ACCC 184.27876455 Eh
H65BCCC 64.7635684 Eh
H65CCCC -55.59248342 Eh
H66ACCC 177.24385108 Eh
H66BCCC 57.12746968 Eh
H66CCCC -63.02279994 Eh

Spin

S^2

S**2 before annihilation = 1.0155

JOB |

Energies

Energy Value Units
SCF Done: -2912.55791464 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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