GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-cf3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33306
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O2
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: -528.709804195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1123 -0.0910 0.6842 3.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1331 -47.7592 -45.6872 4.9085 -12.4124 0.0891

JOB |

Energies

Energy Value Units
SCF Done: -528.709804195 Eh
Zero-point correction 0.063238 Eh
Thermal correction to Energy 0.072439 Eh
Thermal correction to Enthalpy 0.073383 Eh
Thermal correction to Gibbs Free Energy 0.026565 Eh
Sum of electronic and zero-point Energies -528.646566 Eh
Sum of electronic and thermal Energies -528.637365 Eh
Sum of electronic and thermal Enthalpies -528.636421 Eh
Sum of electronic and thermal Free Energies -528.683240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1123 -0.0910 0.6842 3.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1331 -47.7592 -45.6872 4.9085 -12.4124 0.0891

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