GENERAL INFO

Title: /fluronapthalene/anion/Cl5F_isomer_59_0 Cl5F_isomer_59_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490865
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: -1341.14000575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4005 2.4380 0.0005 18.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3631 -113.7368 -97.6499 15.8874 0.0026 -0.0004

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