GENERAL INFO

Title: /fluronapthalene/3F_isomer_20 3F_isomer_20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491032
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H5F3
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: -682.758895691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2355 1.0570 -0.0000 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7613 -73.6245 -74.0823 1.2236 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License