GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p213_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322748
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: -568.791628777 Eh

Spin

S^2

S**2 before annihilation = 3.9976

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 0.0921 0.0192 0.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
88.0842 -43.2690 -71.4494 0.1408 0.0011 0.0060

Report data Creative Commons License
This HTML file Creative Commons License