GENERAL INFO

Title: PhI_bmk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C6H5I
Calculation type: Single point Structure
Method(s): RBMK - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -528.267200280 Eh

Energy Value Units
HF -528.2672003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 0.0000 0.0000 1.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6853 -56.9046 -66.6972 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License