GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p27_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322465
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.781448997 Eh

Spin

S^2

S**2 before annihilation = 3.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5505 0.8846 0.0151 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
75.0469 -38.2033 -71.4492 -3.2569 0.0142 0.0009

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