GENERAL INFO

Title: /fluronapthalene/3F_isomer_23 3F_isomer_23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490928
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: -682.758324201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0187 -0.6068 -0.0000 1.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7925 -71.4919 -74.0264 5.3962 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License