GENERAL INFO

Title: /fluronapthalene/anion/Cl1F_isomer_3_0 Cl1F_isomer_3_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490828
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H7ClF
Calculation type: Geometry optimization Minimum
Method(s): RHF - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.569504716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.8317 -0.2347 0.0006 17.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2289 -79.8229 -84.7183 -4.5120 -0.0032 -0.0002

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