GENERAL INFO

Title: /flurobenzene/anion/Cl1F_isomer_2 Cl1F_isomer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490762
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H5ClF
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: -791.144860272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0822 2.1579 -0.0100 14.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0052 -56.9540 -60.4361 -0.8615 0.0524 0.0148

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