GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p27_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322466
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: -568.837437951 Eh

Spin

S^2

S**2 before annihilation = 0.8584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1492 -0.8416 0.0243 1.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
85.4107 -36.3799 -73.1113 1.2917 0.0036 0.0024

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