GENERAL INFO

Title: /fluronapthalene/anion/Cl1F_isomer_3_1 Cl1F_isomer_3_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490829
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H7ClF
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -944.569019619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4815 16.3830 -0.0000 18.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5445 -167.5592 -84.7297 -36.0154 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License