GENERAL INFO

Title: /flurobenzene/anion/Cl2F_isomer_3 Cl2F_isomer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490763
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: -890.287313121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4284 1.5336 0.0033 14.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1024 -59.8271 -63.6261 0.3493 0.0110 -0.0013

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