GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p8_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323048
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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: -553.474804222 Eh

Spin

S^2

S**2 before annihilation = 2.0331

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 1.9219 0.0026 1.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
71.5236 -31.8441 -73.7089 -2.5722 0.0741 -0.0237

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