GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_9_1 Cl2F_isomer_9_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490953
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: -1043.71761029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9902 -1.7090 -0.0000 18.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9289 -82.6568 -87.8919 -4.1475 -0.0000 -0.0000

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