GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p16_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323099
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: -536.807714348 Eh

Spin

S^2

S**2 before annihilation = 0.8169

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5540 -0.4042 0.0085 2.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
60.1079 -25.2076 -74.3583 4.3551 -0.0151 -0.0031

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