GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33482
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O
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: -492.857911745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6150 -0.7125 0.1667 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1443 -47.5658 -47.4588 -3.1677 3.0392 0.2956

JOB |

Energies

Energy Value Units
SCF Done: -492.857911745 Eh
Zero-point correction 0.087188 Eh
Thermal correction to Energy 0.096521 Eh
Thermal correction to Enthalpy 0.097466 Eh
Thermal correction to Gibbs Free Energy 0.050209 Eh
Sum of electronic and zero-point Energies -492.770723 Eh
Sum of electronic and thermal Energies -492.761390 Eh
Sum of electronic and thermal Enthalpies -492.760446 Eh
Sum of electronic and thermal Free Energies -492.807702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6150 -0.7125 0.1667 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1443 -47.5658 -47.4588 -3.1677 3.0392 0.2956

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