GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p16_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322582
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.782232770 Eh

Spin

S^2

S**2 before annihilation = 4.1107

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 2.1945 0.0115 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
68.1730 -33.5335 -72.8097 -3.7039 0.0064 -0.0071

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