GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p21_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322714
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.960004466 Eh

Spin

S^2

S**2 before annihilation = 0.8403

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 3.5866 0.0071 3.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3029 -61.5062 -78.7881 -5.0947 0.0079 -0.0130

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