GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/2f 2f_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23582
Program: Gaussian 09
Author: García, Cristina
Formula: C 8.0 H 5.0 Br 1.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Energy Value Units
HF -320.9339183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6538 0.0005 -0.0004 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0840 -54.9115 -65.7153 -0.0011 -0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License