GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33396
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4FO3
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: -404.268683959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1765 -1.3716 -2.2782 5.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4293 -45.2055 -37.9105 3.9289 -8.3913 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -404.268683959 Eh
Zero-point correction 0.063904 Eh
Thermal correction to Energy 0.071111 Eh
Thermal correction to Enthalpy 0.072055 Eh
Thermal correction to Gibbs Free Energy 0.031587 Eh
Sum of electronic and zero-point Energies -404.204780 Eh
Sum of electronic and thermal Energies -404.197573 Eh
Sum of electronic and thermal Enthalpies -404.196629 Eh
Sum of electronic and thermal Free Energies -404.237097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1765 -1.3716 -2.2782 5.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4293 -45.2055 -37.9105 3.9289 -8.3913 0.7628

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