GENERAL INFO

Title: /Water/TS_water ch3OTf-ph2-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32342
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5F3O3PS
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: -1344.20918197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5086 1.7295 2.5443 4.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5103 -100.7163 -88.9926 -28.5409 -14.0461 -11.1850

JOB |

Energies

Energy Value Units
SCF Done: -1344.20918197 Eh
Zero-point correction 0.078140 Eh
Thermal correction to Energy 0.091698 Eh
Thermal correction to Enthalpy 0.092642 Eh
Thermal correction to Gibbs Free Energy 0.035150 Eh
Sum of electronic and zero-point Energies -1344.131042 Eh
Sum of electronic and thermal Energies -1344.117484 Eh
Sum of electronic and thermal Enthalpies -1344.116540 Eh
Sum of electronic and thermal Free Energies -1344.174032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5086 1.7295 2.5443 4.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5103 -100.7163 -88.9926 -28.5409 -14.0461 -11.1850

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