GENERAL INFO

Title: /Water/TS_water ch3cf3-och3-ts_6311+Gd180
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32260
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O
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: -492.868830967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0131 1.0048 1.5370 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3959 -45.9716 -49.7847 2.6187 9.7033 -0.3827

JOB |

Energies

Energy Value Units
SCF Done: -492.868830967 Eh
Zero-point correction 0.088000 Eh
Thermal correction to Energy 0.096446 Eh
Thermal correction to Enthalpy 0.097390 Eh
Thermal correction to Gibbs Free Energy 0.053562 Eh
Sum of electronic and zero-point Energies -492.780831 Eh
Sum of electronic and thermal Energies -492.772385 Eh
Sum of electronic and thermal Enthalpies -492.771441 Eh
Sum of electronic and thermal Free Energies -492.815268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0131 1.0048 1.5370 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3959 -45.9716 -49.7847 2.6187 9.7033 -0.3827

Report data Creative Commons License
This HTML file Creative Commons License