GENERAL INFO

Title: /Water/TS_water ch3oh-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32336
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O4S
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: -1077.50473423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2376 1.5148 -8.8560 12.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8419 -79.4400 -128.7517 3.1633 -15.7106 22.1681

JOB |

Energies

Energy Value Units
SCF Done: -1077.50473423 Eh
Zero-point correction 0.075154 Eh
Thermal correction to Energy 0.087207 Eh
Thermal correction to Enthalpy 0.088152 Eh
Thermal correction to Gibbs Free Energy 0.035456 Eh
Sum of electronic and zero-point Energies -1077.429580 Eh
Sum of electronic and thermal Energies -1077.417527 Eh
Sum of electronic and thermal Enthalpies -1077.416583 Eh
Sum of electronic and thermal Free Energies -1077.469278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2376 1.5148 -8.8560 12.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8419 -79.4400 -128.7517 3.1633 -15.7106 22.1681

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