GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_5_1 Cl2F_isomer_5_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490835
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: -1043.71660948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5856 0.2922 -0.0006 18.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0421 -84.2853 -87.9381 1.6205 -0.0022 0.0001

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