GENERAL INFO

Title: /flurobenzene/anion/Cl3F_isomer_8.plan Cl3F_isomer_8.plan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490771
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H3ClF3
Calculation type: Single point Minimum
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: -989.435714636 Eh
Zero-point correction 0.078921 Eh
Thermal correction to Energy 0.087767 Eh
Thermal correction to Enthalpy 0.088712 Eh
Thermal correction to Gibbs Free Energy 0.042432 Eh
Sum of electronic and zero-point Energies -989.356794 Eh
Sum of electronic and thermal Energies -989.347947 Eh
Sum of electronic and thermal Enthalpies -989.347003 Eh
Sum of electronic and thermal Free Energies -989.393282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7368 -0.0001 0.0007 14.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9945 -68.8647 -66.9923 -0.0002 0.0028 -0.0000

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