GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3_sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32576
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3S
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: -776.641609058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1292 -0.7781 -0.5295 13.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8013 -50.8161 -50.7433 -3.9615 -2.8168 -0.1406

JOB |

Energies

Energy Value Units
SCF Done: -776.641609058 Eh
Zero-point correction 0.058206 Eh
Thermal correction to Energy 0.067059 Eh
Thermal correction to Enthalpy 0.068004 Eh
Thermal correction to Gibbs Free Energy 0.020810 Eh
Sum of electronic and zero-point Energies -776.583403 Eh
Sum of electronic and thermal Energies -776.574550 Eh
Sum of electronic and thermal Enthalpies -776.573605 Eh
Sum of electronic and thermal Free Energies -776.620799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1292 -0.7781 -0.5295 13.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8013 -50.8161 -50.7433 -3.9615 -2.8168 -0.1406

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