GENERAL INFO

Title: /fluronapthalene/anion/Cl1F_isomer_2_1 Cl1F_isomer_2_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490878
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.569476741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1988 -1.4860 -0.0004 18.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3405 -74.1365 -84.6687 -0.7341 -0.0019 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License