GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrigidscan_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452065
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Single point Structure
Method(s): UHF UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1975.86022229 Eh

Energy Value Units
H12CC 120.20573565 Eh
H22CC 120.03589022 Eh
C13CC 120.87465692 Eh
C23CC 120.54948896 Eh
H13CC 118.8736718 Eh
H23CC 119.12420777 Eh
C14CC 121.11703825 Eh
C24CC 120.77850366 Eh
H14CC 120.78248214 Eh
H24CC 120.6251547 Eh
C15CC 118.34873928 Eh
C25CC 118.79437353 Eh
H15CC 120.07707776 Eh
H25CC 119.99167248 Eh
C16CC 121.1507565 Eh
C26CC 120.88732765 Eh
H16CC 118.42638769 Eh
H26CC 119.78911696 Eh
H12CCN -0.56458165 Eh
H22CCN -2.63981271 Eh
C13CCN 180.34755472 Eh
C23CCN 178.46536581 Eh
H13CCC 179.93026624 Eh
H23CCC 180.00163716 Eh
C14CCC 0.56694353 Eh
C24CCC 0.95982514 Eh
H14CCC 179.69183156 Eh
H24CCC 179.6433462 Eh
C15CCC 0.23222771 Eh
C25CCC -0.3321694 Eh
H15CCC 179.53318632 Eh
H25CCC 180.51830727 Eh
C16CCC -0.47384591 Eh
C26CCC -0.53091597 Eh
H16CCC 179.6516254 Eh
H26CCC 181.49596629 Eh

Spin

S^2

S**2 before annihilation = 1.0452

JOB |

Energies

Energy Value Units
SCF Done: -1985.51339811 Eh

Energy Value Units
H12CC 119.8610496 Eh
H22CC 120.12407985 Eh
C13CC 120.748527 Eh
C23CC 120.43158763 Eh
H13CC 118.94114949 Eh
H23CC 118.98554648 Eh
C14CC 120.93656146 Eh
C24CC 120.88482999 Eh
H14CC 120.63058159 Eh
H24CC 120.59161937 Eh
C15CC 118.67436466 Eh
C25CC 118.85955037 Eh
H15CC 120.12294275 Eh
H25CC 120.06615261 Eh
C16CC 121.03107855 Eh
C26CC 120.85058747 Eh
H16CC 118.90949015 Eh
H26CC 120.09144504 Eh
H12CCN -0.87240914 Eh
H22CCN -3.64001165 Eh
C13CCN 179.86823257 Eh
C23CCN 177.91141331 Eh
H13CCC 180.03679359 Eh
H23CCC 179.9205868 Eh
C14CCC 0.76057414 Eh
C24CCC 0.78751056 Eh
H14CCC 179.56750392 Eh
H24CCC 179.73084614 Eh
C15CCC 0.18318534 Eh
C25CCC -0.10016836 Eh
H15CCC 179.55958054 Eh
H25CCC 180.45644898 Eh
C16CCC -0.54867365 Eh
C26CCC -0.54867337 Eh
H16CCC 179.96146613 Eh
H26CCC 181.83980869 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8221

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2406 1.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2176 -221.5055 -205.8396 1.4799 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1985.56123760 Eh

Energy Value Units
H12CC 119.88907307 Eh
H22CC 120.23207687 Eh
C13CC 120.84431295 Eh
C23CC 120.50374179 Eh
H13CC 118.92445325 Eh
H23CC 118.98150448 Eh
C14CC 120.98223406 Eh
C24CC 120.88935009 Eh
H14CC 120.67171898 Eh
H24CC 120.62315662 Eh
C15CC 118.58218983 Eh
C25CC 118.79491429 Eh
H15CC 120.13538876 Eh
H25CC 120.05876313 Eh
C16CC 121.03857792 Eh
C26CC 120.87180672 Eh
H16CC 118.7342416 Eh
H26CC 119.89464711 Eh
H12CCN -0.34324334 Eh
H22CCN -3.36941312 Eh
C13CCN 180.32104417 Eh
C23CCN 177.83485099 Eh
H13CCC 179.97324367 Eh
H23CCC 179.89274173 Eh
C14CCC 0.58623886 Eh
C24CCC 0.83153888 Eh
H14CCC 179.53208564 Eh
H24CCC 179.67368958 Eh
C15CCC 0.11881306 Eh
C25CCC -0.23381727 Eh
H15CCC 179.5740362 Eh
H25CCC 180.50041087 Eh
C16CCC -0.39239796 Eh
C26CCC -0.41459883 Eh
H16CCC 179.63401346 Eh
H26CCC 181.68215469 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8275

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9802 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2803 -230.2952 -212.8586 -0.5179 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License