GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p81_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322581
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.797911314 Eh

Spin

S^2

S**2 before annihilation = 1.3453

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 1.8462 -0.0065 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
64.1819 -29.2078 -72.9346 1.5079 0.0550 -0.0187

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