GENERAL INFO

Title: /Water/TS_water ch3cn-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32330
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3NO3S
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: -1094.52117263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0369 -2.1548 -2.5048 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1231 -96.7245 -98.2388 -26.6188 23.8110 18.2546

JOB |

Energies

Energy Value Units
SCF Done: -1094.52117263 Eh
Zero-point correction 0.070214 Eh
Thermal correction to Energy 0.082972 Eh
Thermal correction to Enthalpy 0.083916 Eh
Thermal correction to Gibbs Free Energy 0.028194 Eh
Sum of electronic and zero-point Energies -1094.450959 Eh
Sum of electronic and thermal Energies -1094.438201 Eh
Sum of electronic and thermal Enthalpies -1094.437257 Eh
Sum of electronic and thermal Free Energies -1094.492979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0369 -2.1547 -2.5048 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1231 -96.7244 -98.2388 -26.6188 23.8110 18.2546

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