GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-och3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33313
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O3
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: -306.127687194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3448 -0.6426 0.7939 1.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6529 -39.3775 -35.4746 7.6550 -8.7205 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -306.127687194 Eh
Zero-point correction 0.091893 Eh
Thermal correction to Energy 0.099703 Eh
Thermal correction to Enthalpy 0.100647 Eh
Thermal correction to Gibbs Free Energy 0.059944 Eh
Sum of electronic and zero-point Energies -306.035795 Eh
Sum of electronic and thermal Energies -306.027984 Eh
Sum of electronic and thermal Enthalpies -306.027040 Eh
Sum of electronic and thermal Free Energies -306.067743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3448 -0.6426 0.7939 1.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6529 -39.3775 -35.4746 7.6550 -8.7205 0.0413

Report data Creative Commons License
This HTML file Creative Commons License