GENERAL INFO

Title: /fluronapthalene/anion/Cl5F_isomer_54_0 Cl5F_isomer_54_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490911
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H3ClF5
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: -1341.13099613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0865 -12.6699 -0.0002 16.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3781 -141.4630 -97.7709 28.5885 0.0007 -0.0007

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