GENERAL INFO

Title: /Extra_Calculations/M06_2X_Tests/Glycidol Glycidol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8208
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 3 H 6 O 2
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -268.296266125 Eh
Zero-point correction 0.092079 Eh
Thermal correction to Energy 0.097175 Eh
Thermal correction to Enthalpy 0.098119 Eh
Thermal correction to Gibbs Free Energy 0.064158 Eh
Sum of electronic and zero-point Energies -268.204187 Eh
Sum of electronic and thermal Energies -268.199092 Eh
Sum of electronic and thermal Enthalpies -268.198147 Eh
Sum of electronic and thermal Free Energies -268.232108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5530 -0.8835 1.2439 2.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8725 -43.1655 -20.2573 11.9023 13.5932 8.4372

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