GENERAL INFO

Title: /flurobenzene/anion/Cl5F_isomer_12 Cl5F_isomer_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490775
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6HClF5
Calculation type: Geometry optimization Minimum
Method(s): RHF - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.69601057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.4979 -9.8167 10.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3160 -86.0166 -99.4133 0.0016 -0.0033 14.2383

Report data Creative Commons License
This HTML file Creative Commons License