GENERAL INFO

Title: /fluronapthalene/5F_isomer_53 5F_isomer_53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490804
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H3F5
Calculation type: Geometry optimization Minimum
Method(s): RHF - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.021617947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3825 2.0294 0.0000 3.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3539 -84.3859 -80.6962 5.5975 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License