GENERAL INFO

Title: /clnanographene/c6h6/sp/test/Cl3_c6h6 Cl3_c6h6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490685
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C6H6Cl
Calculation type: Single point Structure
Method(s): RMN15

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -692.219057089 Eh

Energy Value Units
HF -692.2190571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2569 0.0000 0.0000 11.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6490 -50.9874 -50.9882 -0.0000 0.0000 0.0000

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