GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_21_1 Cl3F_isomer_21_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490820
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: -1142.85570138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7891 1.6184 0.0004 18.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4936 -93.4111 -91.1671 -1.3789 -0.0024 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License