GENERAL INFO

Title: /flurobenzene/5F_isomer_12 5F_isomer_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490757
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6HF5
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: -727.596359827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4072 -0.0000 1.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7740 -57.7289 -56.5480 0.0001 -0.0000 0.0000

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