GENERAL INFO

Title: ch3cooch3-cl-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35109
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6ClO2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -728.844207580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8653 -2.0358 -10.6818 12.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0217 -60.3479 -90.1303 -1.0660 -13.7570 5.5188

JOB |

Energies

Energy Value Units
SCF Done: -728.844207580 Eh
Zero-point correction 0.086812 Eh
Thermal correction to Energy 0.095172 Eh
Thermal correction to Enthalpy 0.096116 Eh
Thermal correction to Gibbs Free Energy 0.051232 Eh
Sum of electronic and zero-point Energies -728.757396 Eh
Sum of electronic and thermal Energies -728.749036 Eh
Sum of electronic and thermal Enthalpies -728.748092 Eh
Sum of electronic and thermal Free Energies -728.792975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8653 -2.0358 -10.6818 12.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0217 -60.3479 -90.1304 -1.0660 -13.7570 5.5188

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