GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32659
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: -453.601388381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5522 -1.5472 0.9448 10.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7757 -39.5286 -41.3232 8.4629 5.1847 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -453.601388381 Eh
Zero-point correction 0.060666 Eh
Thermal correction to Energy 0.069917 Eh
Thermal correction to Enthalpy 0.070862 Eh
Thermal correction to Gibbs Free Energy 0.022666 Eh
Sum of electronic and zero-point Energies -453.540722 Eh
Sum of electronic and thermal Energies -453.531471 Eh
Sum of electronic and thermal Enthalpies -453.530527 Eh
Sum of electronic and thermal Free Energies -453.578723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5522 -1.5472 0.9448 10.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7757 -39.5286 -41.3232 8.4629 5.1847 -0.0322

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