GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_15_0 Cl3F_isomer_15_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490837
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: -1142.84923398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3183 3.8286 0.0008 16.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8526 -103.3096 -91.3089 -19.5488 -0.0030 -0.0011

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