GENERAL INFO

Title: /fluronapthalene/anion/Cl2F_isomer_5_0 Cl2F_isomer_5_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490834
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: -1043.71167232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3741 -2.5577 0.0670 18.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5363 -86.9105 -87.9587 -9.6577 0.3710 0.0619

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