GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_13_1 Cl2F_isomer_13_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490831
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1043.71533115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -18.8158 -0.0000 18.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9274 -189.0072 -89.7155 -0.0000 0.0000 -0.0000

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