GENERAL INFO

Title: /STEP-A/TFE OCH2CF3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1025
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C2H2F3O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -452.121681611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2544 0.9850 -0.0000 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6874 -35.7965 -35.3602 -2.0074 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -452.121681611 Eh
Zero-point correction 0.043554 Eh
Thermal correction to Energy 0.048923 Eh
Thermal correction to Enthalpy 0.049868 Eh
Thermal correction to Gibbs Free Energy 0.014363 Eh
Sum of electronic and zero-point Energies -452.078128 Eh
Sum of electronic and thermal Energies -452.072758 Eh
Sum of electronic and thermal Enthalpies -452.071814 Eh
Sum of electronic and thermal Free Energies -452.107318 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2544 0.9850 -0.0000 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6874 -35.7965 -35.3602 -2.0074 0.0000 -0.0000

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