GENERAL INFO

Title: ch3cooch3-och3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35120
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O3
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: -383.724865265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0155 -3.5170 -13.1921 14.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2747 -58.9387 -95.5638 -3.0713 -14.6293 -2.0989

JOB |

Energies

Energy Value Units
SCF Done: -383.724865265 Eh
Zero-point correction 0.127307 Eh
Thermal correction to Energy 0.137129 Eh
Thermal correction to Enthalpy 0.138073 Eh
Thermal correction to Gibbs Free Energy 0.091222 Eh
Sum of electronic and zero-point Energies -383.597559 Eh
Sum of electronic and thermal Energies -383.587736 Eh
Sum of electronic and thermal Enthalpies -383.586792 Eh
Sum of electronic and thermal Free Energies -383.633644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0155 -3.5170 -13.1921 14.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2747 -58.9387 -95.5638 -3.0713 -14.6293 -2.0989

Report data Creative Commons License
This HTML file Creative Commons License