GENERAL INFO

Title: ch3cooh-och3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35146
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7O3
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: -344.391406867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7391 -2.9157 -12.5598 13.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6089 -52.2397 -90.2187 -1.6558 -12.6774 0.8842

JOB |

Energies

Energy Value Units
SCF Done: -344.391406867 Eh
Zero-point correction 0.099351 Eh
Thermal correction to Energy 0.106823 Eh
Thermal correction to Enthalpy 0.107767 Eh
Thermal correction to Gibbs Free Energy 0.067236 Eh
Sum of electronic and zero-point Energies -344.292056 Eh
Sum of electronic and thermal Energies -344.284584 Eh
Sum of electronic and thermal Enthalpies -344.283640 Eh
Sum of electronic and thermal Free Energies -344.324170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7391 -2.9157 -12.5598 13.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6089 -52.2397 -90.2187 -1.6558 -12.6774 0.8842

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