GENERAL INFO

Title: /Water/TS_water ch3c6h5-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32352
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8F3O3S
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: -1233.29548906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4036 1.5325 1.7111 12.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6023 -103.5806 -102.1404 8.8595 14.1312 -4.7636

JOB |

Energies

Energy Value Units
SCF Done: -1233.29548906 Eh
Zero-point correction 0.151804 Eh
Thermal correction to Energy 0.167038 Eh
Thermal correction to Enthalpy 0.167983 Eh
Thermal correction to Gibbs Free Energy 0.106217 Eh
Sum of electronic and zero-point Energies -1233.143685 Eh
Sum of electronic and thermal Energies -1233.128451 Eh
Sum of electronic and thermal Enthalpies -1233.127506 Eh
Sum of electronic and thermal Free Energies -1233.189272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4036 1.5325 1.7111 12.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6023 -103.5806 -102.1404 8.8595 14.1312 -4.7636

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