GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32584
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3S
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: -815.949127099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8294 -1.0439 -0.5717 11.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5934 -56.3115 -56.7656 6.8600 3.4949 0.2230

JOB |

Energies

Energy Value Units
SCF Done: -815.949127099 Eh
Zero-point correction 0.088615 Eh
Thermal correction to Energy 0.098793 Eh
Thermal correction to Enthalpy 0.099737 Eh
Thermal correction to Gibbs Free Energy 0.047779 Eh
Sum of electronic and zero-point Energies -815.860512 Eh
Sum of electronic and thermal Energies -815.850334 Eh
Sum of electronic and thermal Enthalpies -815.849390 Eh
Sum of electronic and thermal Free Energies -815.901348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8294 -1.0439 -0.5717 11.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5934 -56.3115 -56.7656 6.8600 3.4949 0.2230

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