GENERAL INFO

Title: ch3cooh-cooh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35224
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -418.468480105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8412 3.2962 -1.0483 10.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1827 -56.3166 -62.0862 10.4776 20.3317 -3.0635

JOB |

Energies

Energy Value Units
SCF Done: -418.468480105 Eh
Zero-point correction 0.081697 Eh
Thermal correction to Energy 0.090359 Eh
Thermal correction to Enthalpy 0.091303 Eh
Thermal correction to Gibbs Free Energy 0.046645 Eh
Sum of electronic and zero-point Energies -418.386783 Eh
Sum of electronic and thermal Energies -418.378121 Eh
Sum of electronic and thermal Enthalpies -418.377177 Eh
Sum of electronic and thermal Free Energies -418.421835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8412 3.2962 -1.0483 10.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1827 -56.3166 -62.0862 10.4776 20.3317 -3.0635

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