GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p17_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323097
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
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: -536.828257671 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 0.1228 0.0104 0.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
60.3801 -24.6493 -74.3754 0.0158 -0.0034 0.0058

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