GENERAL INFO

Title: ch3cooch3-ooh-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35122
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7O4
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: -419.582861320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2195 -6.5011 2.5926 7.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3931 -56.6794 -47.2567 -3.4006 -3.1952 1.9073

JOB |

Energies

Energy Value Units
SCF Done: -419.582861320 Eh
Zero-point correction 0.102702 Eh
Thermal correction to Energy 0.112480 Eh
Thermal correction to Enthalpy 0.113424 Eh
Thermal correction to Gibbs Free Energy 0.066344 Eh
Sum of electronic and zero-point Energies -419.480159 Eh
Sum of electronic and thermal Energies -419.470382 Eh
Sum of electronic and thermal Enthalpies -419.469437 Eh
Sum of electronic and thermal Free Energies -419.516517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2195 -6.5011 2.5926 7.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3931 -56.6794 -47.2567 -3.4006 -3.1952 1.9073

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