GENERAL INFO

Title: ch3hcooo-h-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67002
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -304.912726174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5866 1.7537 -2.5533 7.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7796 -42.8141 -35.1082 4.7230 -1.7264 4.8518

JOB |

Energies

Energy Value Units
SCF Done: -304.912726174 Eh
Zero-point correction 0.065265 Eh
Thermal correction to Energy 0.071771 Eh
Thermal correction to Enthalpy 0.072715 Eh
Thermal correction to Gibbs Free Energy 0.035338 Eh
Sum of electronic and zero-point Energies -304.847461 Eh
Sum of electronic and thermal Energies -304.840955 Eh
Sum of electronic and thermal Enthalpies -304.840011 Eh
Sum of electronic and thermal Free Energies -304.877388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5866 1.7537 -2.5533 7.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7796 -42.8141 -35.1082 4.7230 -1.7264 4.8518

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