GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-cf3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33272
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3S
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

Full point group
Full point group C1 NOp 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: -815.858495414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 2.4187 -0.0036 2.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6563 -56.3977 -56.6974 -10.1312 0.0050 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -815.858495414 Eh
Zero-point correction 0.084592 Eh
Thermal correction to Energy 0.093841 Eh
Thermal correction to Enthalpy 0.094785 Eh
Thermal correction to Gibbs Free Energy 0.048209 Eh
Sum of electronic and zero-point Energies -815.773904 Eh
Sum of electronic and thermal Energies -815.764655 Eh
Sum of electronic and thermal Enthalpies -815.763710 Eh
Sum of electronic and thermal Free Energies -815.810287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 2.4187 -0.0036 2.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6563 -56.3977 -56.6974 -10.1313 0.0050 -0.0012

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