GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_1_PPrelaxedscan_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452059
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Single point Minimum
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -1965.23092934 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0330

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6651 0.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7831 -227.2585 -208.8535 -17.2965 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1975.84924293 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 -1.0405 1.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5583 -212.6745 -208.3346 15.4143 0.0000 0.0000

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