GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p18_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322460
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.776037257 Eh

Spin

S^2

S**2 before annihilation = 0.8342

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -0.0007 0.0181 0.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
83.8815 -34.3211 -73.1375 -4.5240 -0.0065 -0.0003

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