GENERAL INFO

Title: /fluronapthalene/anion/Cl4F_isomer_39_0 Cl4F_isomer_39_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490904
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H4ClF4
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: -1241.99870457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2207 1.6147 -0.0009 19.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5049 -103.7785 -94.4664 -9.8310 -0.0048 0.0010

Report data Creative Commons License
This HTML file Creative Commons License