GENERAL INFO

Title: ch3hcooo-h2o-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66993
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6O4
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: 0 1

Frozen section

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: -380.665860759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9908 -2.3600 1.8470 9.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6802 -41.4109 -38.1706 -5.3215 -1.5797 2.5953

JOB |

Energies

Energy Value Units
SCF Done: -380.665860759 Eh
Zero-point correction 0.085779 Eh
Thermal correction to Energy 0.093714 Eh
Thermal correction to Enthalpy 0.094658 Eh
Thermal correction to Gibbs Free Energy 0.053373 Eh
Sum of electronic and zero-point Energies -380.580082 Eh
Sum of electronic and thermal Energies -380.572147 Eh
Sum of electronic and thermal Enthalpies -380.571203 Eh
Sum of electronic and thermal Free Energies -380.612488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9908 -2.3600 1.8470 9.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6802 -41.4109 -38.1706 -5.3215 -1.5797 2.5953

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