GENERAL INFO

Title: /fluronapthalene/anion/Cl3F_isomer_24_0 Cl3F_isomer_24_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490890
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C10H5ClF3
Calculation type: Single point Structure
Method(s): RHF - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.85644012 Eh
Zero-point correction 0.127748 Eh
Thermal correction to Energy 0.139193 Eh
Thermal correction to Enthalpy 0.140137 Eh
Thermal correction to Gibbs Free Energy 0.087708 Eh
Sum of electronic and zero-point Energies -1142.728692 Eh
Sum of electronic and thermal Energies -1142.717247 Eh
Sum of electronic and thermal Enthalpies -1142.716303 Eh
Sum of electronic and thermal Free Energies -1142.768732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0087 2.7914 -0.0746 17.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5240 -104.0215 -91.2135 -20.3049 0.4334 0.0628

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