GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p21_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322515
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.976831901 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5298 1.5073 0.0056 2.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3057 -65.7740 -77.3654 4.8264 -0.0134 0.0060

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