GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_15_1 Cl3F_isomer_15_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490884
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: -1142.85913988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2928 2.3726 -3.3085 9.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3431 -95.2589 -95.0916 11.0099 -12.7354 4.5817

Report data Creative Commons License
This HTML file Creative Commons License