GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrigidscan_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452064
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
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: -1965.22407213 Eh

Energy Value Units
HF -1965.2240721 Eh

Spin

S^2

S**2 before annihilation = 1.0716

JOB |

Energies

Energy Value Units
SCF Done: -1975.82381544 Eh

Energy Value Units
H12CC 120.08100967 Eh
H22CC 120.01589968 Eh
C13CC 120.82043252 Eh
C23CC 120.47808062 Eh
H13CC 118.88978495 Eh
H23CC 119.11212299 Eh
C14CC 121.06857196 Eh
C24CC 120.78151841 Eh
H14CC 120.74900794 Eh
H24CC 120.59815042 Eh
C15CC 118.41919323 Eh
C25CC 118.85541129 Eh
H15CC 120.07211984 Eh
H25CC 119.99672276 Eh
C16CC 121.14269452 Eh
C26CC 120.85784104 Eh
H16CC 118.52265129 Eh
H26CC 119.95981006 Eh
H12CCN -0.93890726 Eh
H22CCN -2.95378163 Eh
C13CCN 180.08823589 Eh
C23CCN 178.3113007 Eh
H13CCC 179.99584255 Eh
H23CCC 179.95295918 Eh
C14CCC 0.68845804 Eh
C24CCC 0.85979169 Eh
H14CCC 179.67928938 Eh
H24CCC 179.68399838 Eh
C15CCC 0.26540102 Eh
C25CCC -0.28146598 Eh
H15CCC 179.50218229 Eh
H25CCC 180.50857025 Eh
C16CCC -0.59614263 Eh
C26CCC -0.57102215 Eh
H16CCC 179.81399362 Eh
H26CCC 181.59152323 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0284

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2697 1.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2073 -222.1461 -203.4423 1.8116 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.86024900 Eh

Spin

S^2

S**2 before annihilation = 0.8655

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