GENERAL INFO

Title: ch3cooch3-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35205
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H11O3
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: -423.032401716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8953 -1.1974 -12.1867 13.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1070 -65.7892 -101.3868 1.3547 -17.2599 6.0496

JOB |

Energies

Energy Value Units
SCF Done: -423.032401716 Eh
Zero-point correction 0.154621 Eh
Thermal correction to Energy 0.165811 Eh
Thermal correction to Enthalpy 0.166755 Eh
Thermal correction to Gibbs Free Energy 0.115155 Eh
Sum of electronic and zero-point Energies -422.877781 Eh
Sum of electronic and thermal Energies -422.866591 Eh
Sum of electronic and thermal Enthalpies -422.865647 Eh
Sum of electronic and thermal Free Energies -422.917246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8953 -1.1974 -12.1867 13.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1070 -65.7892 -101.3867 1.3547 -17.2599 6.0496

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