GENERAL INFO

Title: /fluronapthalene/anion/Cl4F_isomer_44_1 Cl4F_isomer_44_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490823
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H4ClF4
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: -1241.99986453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2055 1.0528 -0.0022 18.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3089 -99.3256 -94.3653 14.8138 -0.0098 0.0014

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