GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33481
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F4
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -477.607393674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 0.0231 0.0146 2.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8829 -38.1439 -38.1404 0.1264 0.0655 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -477.607393674 Eh
Zero-point correction 0.048348 Eh
Thermal correction to Energy 0.055806 Eh
Thermal correction to Enthalpy 0.056750 Eh
Thermal correction to Gibbs Free Energy 0.015018 Eh
Sum of electronic and zero-point Energies -477.559045 Eh
Sum of electronic and thermal Energies -477.551587 Eh
Sum of electronic and thermal Enthalpies -477.550643 Eh
Sum of electronic and thermal Free Energies -477.592375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 0.0231 0.0146 2.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8829 -38.1439 -38.1404 0.1264 0.0655 -0.0011

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