GENERAL INFO

Title: /fluronapthalene/anion/Cl5F_isomer_53_0 Cl5F_isomer_53_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490826
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H3ClF5
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: -1341.12072320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1249 -0.3050 -10.4384 11.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0089 -106.0159 -131.9219 6.3014 7.0709 -6.1411

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