GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33285
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O
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: -532.188274618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4110 -0.1304 -0.4583 0.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2620 -54.5520 -54.1989 3.0901 -3.3980 0.3663

JOB |

Energies

Energy Value Units
SCF Done: -532.188274618 Eh
Zero-point correction 0.115873 Eh
Thermal correction to Energy 0.126281 Eh
Thermal correction to Enthalpy 0.127225 Eh
Thermal correction to Gibbs Free Energy 0.078148 Eh
Sum of electronic and zero-point Energies -532.072402 Eh
Sum of electronic and thermal Energies -532.061994 Eh
Sum of electronic and thermal Enthalpies -532.061049 Eh
Sum of electronic and thermal Free Energies -532.110127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4110 -0.1304 -0.4583 0.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2620 -54.5520 -54.1989 3.0901 -3.3980 0.3663

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