GENERAL INFO

Title: /flurobenzene/3F_isomer_7 3F_isomer_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490752
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H3F3
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: -529.328932705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 -1.4562 0.0000 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2301 -48.9599 -49.8948 -6.3978 -0.0000 -0.0000

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