GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_8_0 Cl2F_isomer_8_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490882
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H6ClF2
Calculation type: Single point Structure
Method(s): - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1043.72385610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5549 1.0443 0.4111 13.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6986 -97.0424 -88.0469 -4.5761 -1.8889 -0.0327

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