GENERAL INFO

Title: /Water/TS_water ch3i-OTf-ts_6311+Gd_ch2lcl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32349
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3IO3S
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: -1013.10542263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9337 -1.4847 -8.8155 11.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3551 -93.1737 -161.5668 -3.1266 -15.5501 12.9377

JOB |

Energies

Energy Value Units
SCF Done: -1013.10542263 Eh
Zero-point correction 0.063829 Eh
Thermal correction to Energy 0.075494 Eh
Thermal correction to Enthalpy 0.076438 Eh
Thermal correction to Gibbs Free Energy 0.021539 Eh
Sum of electronic and zero-point Energies -1013.041594 Eh
Sum of electronic and thermal Energies -1013.029929 Eh
Sum of electronic and thermal Enthalpies -1013.028985 Eh
Sum of electronic and thermal Free Energies -1013.083884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9337 -1.4847 -8.8155 11.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3551 -93.1737 -161.5668 -3.1266 -15.5501 12.9377

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