GENERAL INFO

Title: /fluronapthalene/anion/Cl5F_isomer_60_1 Cl5F_isomer_60_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490917
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H3ClF5
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: -1341.13267862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0363 6.1589 0.0000 19.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4554 -115.5588 -97.6683 -16.1135 -0.0002 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License