GENERAL INFO

Title: ch3cooch3-cf3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35108
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H6F3O2
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: -606.290820161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4432 -2.7452 -2.7308 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3772 -57.4373 -72.0337 -3.5826 9.0438 -0.5799

JOB |

Energies

Energy Value Units
SCF Done: -606.290820161 Eh
Zero-point correction 0.097401 Eh
Thermal correction to Energy 0.108782 Eh
Thermal correction to Enthalpy 0.109727 Eh
Thermal correction to Gibbs Free Energy 0.056323 Eh
Sum of electronic and zero-point Energies -606.193420 Eh
Sum of electronic and thermal Energies -606.182038 Eh
Sum of electronic and thermal Enthalpies -606.181094 Eh
Sum of electronic and thermal Free Energies -606.234497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4432 -2.7452 -2.7308 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3772 -57.4373 -72.0337 -3.5826 9.0438 -0.5799

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