GENERAL INFO

Title: /flurobenzene/anion/Cl2F_isomer_5 Cl2F_isomer_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490765
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H4ClF2
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: -890.292836288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6994 -0.0000 -0.0003 13.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2131 -70.9913 -63.6815 0.0000 0.0003 -0.0000

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