GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p21_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322659
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.446194815 Eh

Spin

S^2

S**2 before annihilation = 2.0492

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9800 2.0584 0.0079 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
27.6573 -45.9515 -76.5217 0.0889 0.0082 -0.0068

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