GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32575
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O3S
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: -1272.81680140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0752 1.2395 -4.1835 15.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7542 -105.4654 -117.8107 -4.5386 7.4336 1.1930

JOB |

Energies

Energy Value Units
SCF Done: -1272.81680140 Eh
Zero-point correction 0.182072 Eh
Thermal correction to Energy 0.199428 Eh
Thermal correction to Enthalpy 0.200373 Eh
Thermal correction to Gibbs Free Energy 0.129602 Eh
Sum of electronic and zero-point Energies -1272.634729 Eh
Sum of electronic and thermal Energies -1272.617373 Eh
Sum of electronic and thermal Enthalpies -1272.616429 Eh
Sum of electronic and thermal Free Energies -1272.687199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0752 1.2395 -4.1835 15.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7542 -105.4654 -117.8107 -4.5386 7.4336 1.1930

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