GENERAL INFO

Title: /fluronapthalene/6F_isomer_66 6F_isomer_66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491042
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H2F6
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: -980.159345651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8767 2.4352 0.0000 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9612 -86.6636 -83.9924 -6.2820 0.0000 -0.0000

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