GENERAL INFO

Title: ch3ph3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66978
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6F3O3PS
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1344.68589409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9144 5.6020 -5.2867 13.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4191 -84.6965 -83.9964 16.2212 -10.3293 9.7308

JOB |

Energies

Energy Value Units
SCF Done: -1344.68589409 Eh
Zero-point correction 0.090017 Eh
Thermal correction to Energy 0.103246 Eh
Thermal correction to Enthalpy 0.104190 Eh
Thermal correction to Gibbs Free Energy 0.048069 Eh
Sum of electronic and zero-point Energies -1344.595877 Eh
Sum of electronic and thermal Energies -1344.582648 Eh
Sum of electronic and thermal Enthalpies -1344.581704 Eh
Sum of electronic and thermal Free Energies -1344.637825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9144 5.6020 -5.2867 13.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4191 -84.6965 -83.9964 16.2212 -10.3293 9.7308

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