GENERAL INFO

Title: ch3cooh-cooh-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35137
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5O4
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: -418.488605948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5209 3.6684 -0.6257 11.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8081 -56.3587 -61.7689 11.1733 21.3621 -2.5237

JOB |

Energies

Energy Value Units
SCF Done: -418.488605948 Eh
Zero-point correction 0.081703 Eh
Thermal correction to Energy 0.090361 Eh
Thermal correction to Enthalpy 0.091305 Eh
Thermal correction to Gibbs Free Energy 0.046759 Eh
Sum of electronic and zero-point Energies -418.406903 Eh
Sum of electronic and thermal Energies -418.398245 Eh
Sum of electronic and thermal Enthalpies -418.397300 Eh
Sum of electronic and thermal Free Energies -418.441847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5209 3.6684 -0.6257 11.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8081 -56.3587 -61.7689 11.1733 21.3621 -2.5237

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