GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Glycidol Glycidol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8316
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 3 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -268.418815574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5835 -0.8766 1.2929 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8434 -43.2131 -19.8289 12.1822 13.6633 8.9002

JOB |

Energies

Energy Value Units
SCF Done: -268.418815574 Eh
Zero-point correction 0.090758 Eh
Thermal correction to Energy 0.095914 Eh
Thermal correction to Enthalpy 0.096858 Eh
Thermal correction to Gibbs Free Energy 0.062767 Eh
Sum of electronic and zero-point Energies -268.328058 Eh
Sum of electronic and thermal Energies -268.322902 Eh
Sum of electronic and thermal Enthalpies -268.321958 Eh
Sum of electronic and thermal Free Energies -268.356048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5835 -0.8766 1.2929 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8434 -43.2131 -19.8289 12.1822 13.6633 8.9002

Report data Creative Commons License
This HTML file Creative Commons License