GENERAL INFO

Title: /Water/TS_water ch3ooh-cf3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32246
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O2
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: -528.725445019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1099 -0.0560 1.0455 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5950 -47.4772 -45.3296 5.0515 -13.7787 0.1766

JOB |

Energies

Energy Value Units
SCF Done: -528.725445019 Eh
Zero-point correction 0.063389 Eh
Thermal correction to Energy 0.072536 Eh
Thermal correction to Enthalpy 0.073480 Eh
Thermal correction to Gibbs Free Energy 0.027546 Eh
Sum of electronic and zero-point Energies -528.662056 Eh
Sum of electronic and thermal Energies -528.652909 Eh
Sum of electronic and thermal Enthalpies -528.651965 Eh
Sum of electronic and thermal Free Energies -528.697899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1099 -0.0560 1.0455 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5950 -47.4772 -45.3296 5.0515 -13.7787 0.1766

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