GENERAL INFO

Title: /fluronapthalene/7F_isomer_74 7F_isomer_74
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490933
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10HF7
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: -1079.29698030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1235 -1.2680 0.0000 1.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9727 -94.9425 -87.3246 -1.4377 -0.0000 0.0000

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