GENERAL INFO

Title: /Water/TS_water ch3f-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32331
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F4O3S
Calculation type: Geometry optimization TS
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: -1101.56247151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5355 -1.3161 -8.0148 11.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9357 -74.7570 -125.4863 -2.2862 -16.3145 10.4710

JOB |

Energies

Energy Value Units
SCF Done: -1101.56247151 Eh
Zero-point correction 0.065280 Eh
Thermal correction to Energy 0.076462 Eh
Thermal correction to Enthalpy 0.077406 Eh
Thermal correction to Gibbs Free Energy 0.026357 Eh
Sum of electronic and zero-point Energies -1101.497191 Eh
Sum of electronic and thermal Energies -1101.486010 Eh
Sum of electronic and thermal Enthalpies -1101.485065 Eh
Sum of electronic and thermal Free Energies -1101.536114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5355 -1.3161 -8.0148 11.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9357 -74.7570 -125.4863 -2.2862 -16.3145 10.4710

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