GENERAL INFO

Title: /fluronapthalene/3F_isomer_18 3F_isomer_18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490784
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: -682.758972541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 -1.4018 0.0000 1.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4383 -65.9714 -74.0433 4.9232 -0.0000 -0.0000

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