GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_6_1 Cl2F_isomer_6_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490881
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H6ClF2
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: -1043.71799036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9756 1.5500 -0.0014 18.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6435 -84.7418 -87.8996 -5.9592 0.0076 0.0017

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