GENERAL INFO

Title: /fluronapthalene/2F_isomer_5 2F_isomer_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490779
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H6F2
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: -583.613978959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5977 -0.6925 -0.0000 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2504 -63.8424 -70.7944 2.8669 -0.0000 0.0000

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