GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_3 q3_p2_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322536
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.540353388 Eh

Spin

S^2

S**2 before annihilation = 2.0555

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4268 0.7554 0.0121 1.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
77.3797 -37.8556 -72.1868 1.2360 0.0032 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License