GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_27_1 Cl3F_isomer_27_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490894
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H5ClF3
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: -1142.85805075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0343 2.2606 0.0014 18.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0731 -98.2163 -91.1780 0.9281 0.0088 -0.0007

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