GENERAL INFO

Title: /DCM/TS_DCM ch3och3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33374
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O4S
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: -1116.78729240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4155 -1.0992 -11.4760 13.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6194 -82.3418 -146.8402 -2.0410 -16.3840 6.8888

JOB |

Energies

Energy Value Units
SCF Done: -1116.78729240 Eh
Zero-point correction 0.102793 Eh
Thermal correction to Energy 0.116159 Eh
Thermal correction to Enthalpy 0.117103 Eh
Thermal correction to Gibbs Free Energy 0.060828 Eh
Sum of electronic and zero-point Energies -1116.684500 Eh
Sum of electronic and thermal Energies -1116.671134 Eh
Sum of electronic and thermal Enthalpies -1116.670190 Eh
Sum of electronic and thermal Free Energies -1116.726465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4155 -1.0992 -11.4760 13.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6194 -82.3418 -146.8402 -2.0410 -16.3840 6.8888

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