GENERAL INFO

Title: /fluronapthalene/5F_isomer_51 5F_isomer_51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491041
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: -881.030399210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4192 -1.6561 0.0000 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0855 -80.5064 -80.7124 2.5728 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License