GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p18_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322459
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: -568.769146960 Eh

Spin

S^2

S**2 before annihilation = 3.7979

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0001 0.0127 0.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
69.6520 -33.1668 -72.9902 -0.0144 0.0065 -0.0061

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