GENERAL INFO

Title: /flurobenzene/anion/Cl2F_isomer_5.plan Cl2F_isomer_5.plan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490767
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H4ClF2
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: -890.292836266 Eh
Zero-point correction 0.087129 Eh
Thermal correction to Energy 0.095213 Eh
Thermal correction to Enthalpy 0.096157 Eh
Thermal correction to Gibbs Free Energy 0.051744 Eh
Sum of electronic and zero-point Energies -890.205708 Eh
Sum of electronic and thermal Energies -890.197623 Eh
Sum of electronic and thermal Enthalpies -890.196679 Eh
Sum of electronic and thermal Free Energies -890.241092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7002 0.0034 0.0018 13.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2152 -70.9914 -63.6815 -0.0044 -0.0096 -0.0003

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