GENERAL INFO

Title: ch3cooh-ooh-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35148
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O4
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: -380.249547756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6015 -6.2393 2.9074 7.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2877 -48.7719 -42.2301 -4.9924 -3.7020 2.4815

JOB |

Energies

Energy Value Units
SCF Done: -380.249547756 Eh
Zero-point correction 0.075074 Eh
Thermal correction to Energy 0.083216 Eh
Thermal correction to Enthalpy 0.084161 Eh
Thermal correction to Gibbs Free Energy 0.041852 Eh
Sum of electronic and zero-point Energies -380.174474 Eh
Sum of electronic and thermal Energies -380.166331 Eh
Sum of electronic and thermal Enthalpies -380.165387 Eh
Sum of electronic and thermal Free Energies -380.207696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6015 -6.2393 2.9074 7.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2877 -48.7719 -42.2301 -4.9924 -3.7020 2.4815

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