GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_1_PPrelaxedscan_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452058
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
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: -1952.45431238 Eh

Energy Value Units
H12CC 119.60199985 Eh
H22CC 120.26206495 Eh
C13CC 120.84821411 Eh
C23CC 120.59451185 Eh
H13CC 119.2838378 Eh
H23CC 119.0667608 Eh
C14CC 120.7341422 Eh
C24CC 121.00031867 Eh
H14CC 120.51764688 Eh
H24CC 120.60412372 Eh
C15CC 118.88196737 Eh
C25CC 118.86134705 Eh
H15CC 119.93062198 Eh
H25CC 120.00533735 Eh
C16CC 120.9964662 Eh
C26CC 120.75653083 Eh
H16CC 119.17489561 Eh
H26CC 119.47367406 Eh
H12CCN -1.07349574 Eh
H22CCN 1.72687224 Eh
C13CCN 178.74467406 Eh
C23CCN 181.56248777 Eh
H13CCC 179.97424394 Eh
H23CCC 180.03417209 Eh
C14CCC -0.20130333 Eh
C24CCC -0.1598773 Eh
H14CCC 180.0757379 Eh
H24CCC 180.13209285 Eh
C15CCC 0.07365559 Eh
C25CCC 0.08211278 Eh
H15CCC 179.91643921 Eh
H25CCC 179.9675754 Eh
C16CCC 0.12785169 Eh
C26CCC 0.10070447 Eh
H16CCC 179.61311182 Eh
H26CCC 179.75400247 Eh

Spin

S^2

S**2 before annihilation = 1.0077

JOB |

Energies

Energy Value Units
SCF Done: -1952.45535013 Eh

Spin

S^2

S**2 before annihilation = 0.8448

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