GENERAL INFO

Title: /DCM/TS_DCM ch3och2ch3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33385
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O4S
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: -1156.11828141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0187 0.1574 -11.0680 13.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7882 -92.9210 -150.6492 0.4899 -18.9865 15.8506

JOB |

Energies

Energy Value Units
SCF Done: -1156.11828141 Eh
Zero-point correction 0.131502 Eh
Thermal correction to Energy 0.145975 Eh
Thermal correction to Enthalpy 0.146920 Eh
Thermal correction to Gibbs Free Energy 0.087426 Eh
Sum of electronic and zero-point Energies -1155.986779 Eh
Sum of electronic and thermal Energies -1155.972306 Eh
Sum of electronic and thermal Enthalpies -1155.971362 Eh
Sum of electronic and thermal Free Energies -1156.030856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0187 0.1574 -11.0680 13.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7882 -92.9210 -150.6492 0.4899 -18.9865 15.8506

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