GENERAL INFO

Title: /fluronapthalene/anion/Cl5F_isomer_59_1 Cl5F_isomer_59_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490916
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: -1341.13798679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8906 4.3886 -0.0942 19.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8434 -111.6542 -97.6993 12.2088 -0.5122 0.0781

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