GENERAL INFO

Title: /Water/TS_water ch3hcooo-cf3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33423
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4F3O3
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: -642.105199149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2561 -0.0845 3.7548 8.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5377 -61.4969 -57.0952 -6.2941 5.4453 -3.6249

JOB |

Energies

Energy Value Units
SCF Done: -642.105199149 Eh
Zero-point correction 0.073285 Eh
Thermal correction to Energy 0.083900 Eh
Thermal correction to Enthalpy 0.084844 Eh
Thermal correction to Gibbs Free Energy 0.033964 Eh
Sum of electronic and zero-point Energies -642.031914 Eh
Sum of electronic and thermal Energies -642.021299 Eh
Sum of electronic and thermal Enthalpies -642.020355 Eh
Sum of electronic and thermal Free Energies -642.071236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2561 -0.0845 3.7548 8.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5377 -61.4969 -57.0952 -6.2941 5.4453 -3.6249

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