GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrelaxedscan_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452068
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: -1965.22920528 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 -1.9169 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1105 -205.1060 -202.6640 18.4767 0.0000 0.0000

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