GENERAL INFO

Title: /fluronapthalene/anion/Cl4F_isomer_43_1 Cl4F_isomer_43_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490852
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: -1242.00047279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6517 0.1465 -0.0201 18.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3614 -95.3960 -94.4355 -11.5204 0.0935 0.0062

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