GENERAL INFO

Title: /Water/TS_water ch3cf3-cf3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32261
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -715.439410774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0108 -0.0090 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4766 -56.4766 -95.9361 -0.0000 -0.0001 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -715.439410774 Eh
Zero-point correction 0.058687 Eh
Thermal correction to Energy 0.069316 Eh
Thermal correction to Enthalpy 0.070260 Eh
Thermal correction to Gibbs Free Energy 0.018352 Eh
Sum of electronic and zero-point Energies -715.380724 Eh
Sum of electronic and thermal Energies -715.370095 Eh
Sum of electronic and thermal Enthalpies -715.369151 Eh
Sum of electronic and thermal Free Energies -715.421059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0108 -0.0090 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4766 -56.4766 -95.9361 -0.0000 -0.0001 0.0018

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