GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_6_0 Cl2F_isomer_6_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490951
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H6ClF2
Calculation type: Single point Minimum
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: -1043.71532401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8518 4.7518 0.0009 17.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7103 -97.6709 -88.0441 19.9887 0.0042 -0.0010

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