GENERAL INFO

Title: /fluronapthalene/anion/Cl4F_isomer_31_1 Cl4F_isomer_31_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490899
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H4ClF4
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: -1241.99867519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2869 1.1514 -0.0006 18.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4548 -98.1372 -94.4166 -4.9585 0.0031 0.0003

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