GENERAL INFO

Title: ch3oTf-sime3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66986
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12F3O3SiS
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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: -1410.91551511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2352 -2.3639 -2.3572 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9956 -116.1017 -111.2741 -22.1366 -11.0953 -6.4156

JOB |

Energies

Energy Value Units
SCF Done: -1410.91551511 Eh
Zero-point correction 0.172125 Eh
Thermal correction to Energy 0.190720 Eh
Thermal correction to Enthalpy 0.191664 Eh
Thermal correction to Gibbs Free Energy 0.122128 Eh
Sum of electronic and zero-point Energies -1410.743390 Eh
Sum of electronic and thermal Energies -1410.724795 Eh
Sum of electronic and thermal Enthalpies -1410.723851 Eh
Sum of electronic and thermal Free Energies -1410.793388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2352 -2.3639 -2.3572 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9956 -116.1017 -111.2741 -22.1366 -11.0953 -6.4156

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