GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_25_0 Cl3F_isomer_25_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490892
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H5ClF3
Calculation type: Single point Minimum
Method(s): - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.86042725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0062 2.7456 -3.6084 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3570 -104.1513 -95.5475 -13.4351 9.0666 8.9601

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