GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33483
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O
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

Full point group
Full point group C1 NOp 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: -453.544076864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6000 -1.9913 0.0327 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7193 -38.5120 -40.5159 -7.5092 0.1139 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -453.544076864 Eh
Zero-point correction 0.059226 Eh
Thermal correction to Energy 0.067210 Eh
Thermal correction to Enthalpy 0.068155 Eh
Thermal correction to Gibbs Free Energy 0.025939 Eh
Sum of electronic and zero-point Energies -453.484851 Eh
Sum of electronic and thermal Energies -453.476866 Eh
Sum of electronic and thermal Enthalpies -453.475922 Eh
Sum of electronic and thermal Free Energies -453.518138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6000 -1.9913 0.0327 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7193 -38.5120 -40.5159 -7.5092 0.1139 -0.0285

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