GENERAL INFO

Title: /fluronapthalene/anion/Cl1F_isomer_2_0 Cl1F_isomer_2_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490877
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H7ClF
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: -944.570335728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9152 3.9211 2.6883 7.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0070 -93.2131 -87.0174 9.7682 8.2808 -9.7440

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