GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrigidscan_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452063
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -1965.22486063 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0450

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0755 2.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4308 -204.8712 -202.5107 18.4400 0.0000 0.0000

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