GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3_oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32581
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O
Calculation type: Geometry optimization Minimum
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: -453.659725990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6826 1.3985 -1.8603 19.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8870 -37.4057 -38.7767 -7.5561 9.7696 -0.9053

JOB |

Energies

Energy Value Units
SCF Done: -453.659725990 Eh
Zero-point correction 0.061344 Eh
Thermal correction to Energy 0.069866 Eh
Thermal correction to Enthalpy 0.070811 Eh
Thermal correction to Gibbs Free Energy 0.025666 Eh
Sum of electronic and zero-point Energies -453.598382 Eh
Sum of electronic and thermal Energies -453.589860 Eh
Sum of electronic and thermal Enthalpies -453.588915 Eh
Sum of electronic and thermal Free Energies -453.634060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6826 1.3985 -1.8603 19.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8870 -37.4057 -38.7767 -7.5561 9.7696 -0.9053

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