GENERAL INFO

Title: /flurobenzene/1F_isomer_2 1F_isomer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490747
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H5F
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: -331.046268957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5446 -0.0000 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9322 -40.1317 -43.3441 0.0002 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License