GENERAL INFO

Title: /flurobenzene/2F_isomer_4 2F_isomer_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490749
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H4F2
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: -430.191721571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5267 -0.0000 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5602 -39.0767 -46.6379 0.0001 -0.0000 -0.0000

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