GENERAL INFO

Title: ch3cooh-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35236
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4F3O5S
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1190.89480726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0141 3.6337 -3.9064 11.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7664 -88.0701 -106.9269 15.7999 26.2889 -2.7128

JOB |

Energies

Energy Value Units
SCF Done: -1190.89480726 Eh
Zero-point correction 0.086502 Eh
Thermal correction to Energy 0.100075 Eh
Thermal correction to Enthalpy 0.101019 Eh
Thermal correction to Gibbs Free Energy 0.043010 Eh
Sum of electronic and zero-point Energies -1190.808305 Eh
Sum of electronic and thermal Energies -1190.794732 Eh
Sum of electronic and thermal Enthalpies -1190.793788 Eh
Sum of electronic and thermal Free Energies -1190.851797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0141 3.6337 -3.9064 11.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7664 -88.0701 -106.9269 15.7999 26.2889 -2.7128

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