GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_22_0 Cl3F_isomer_22_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490843
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H5ClF3
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: -1142.85915395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0606 6.8298 0.0046 16.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5956 -117.5722 -91.1226 27.6607 0.0214 -0.0103

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