GENERAL INFO

Title: /Water/TS_water ch3cl-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32347
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClF3O3S
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: -1461.93742990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1637 -1.4072 -8.3905 11.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2811 -84.0720 -145.7134 -2.9113 -15.7944 11.6475

JOB |

Energies

Energy Value Units
SCF Done: -1461.93742990 Eh
Zero-point correction 0.064447 Eh
Thermal correction to Energy 0.075918 Eh
Thermal correction to Enthalpy 0.076863 Eh
Thermal correction to Gibbs Free Energy 0.024057 Eh
Sum of electronic and zero-point Energies -1461.872983 Eh
Sum of electronic and thermal Energies -1461.861512 Eh
Sum of electronic and thermal Enthalpies -1461.860567 Eh
Sum of electronic and thermal Free Energies -1461.913373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1637 -1.4072 -8.3905 11.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2811 -84.0720 -145.7134 -2.9113 -15.7944 11.6475

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