GENERAL INFO

Title: ch3cooh-oh-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35147
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O3
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: -305.084460924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7170 -3.3446 -12.0651 13.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5935 -44.1395 -82.1450 -3.9100 -12.3479 -0.7506

JOB |

Energies

Energy Value Units
SCF Done: -305.084460924 Eh
Zero-point correction 0.070700 Eh
Thermal correction to Energy 0.077678 Eh
Thermal correction to Enthalpy 0.078622 Eh
Thermal correction to Gibbs Free Energy 0.040030 Eh
Sum of electronic and zero-point Energies -305.013761 Eh
Sum of electronic and thermal Energies -305.006783 Eh
Sum of electronic and thermal Enthalpies -305.005839 Eh
Sum of electronic and thermal Free Energies -305.044431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7170 -3.3446 -12.0651 13.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5935 -44.1395 -82.1450 -3.9100 -12.3479 -0.7506

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