GENERAL INFO

Title: /flurobenzene/2F_isomer_3 2F_isomer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H4F2
Calculation type: Geometry optimization Minimum
Method(s): RHF - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -430.185568538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0435 1.5804 0.0000 2.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6861 -41.6643 -46.6269 1.9665 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License