GENERAL INFO

Title: /Extra_Calculations/Alcohol_AcidityAnalysis/Glycidol Glycidol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8276
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 3 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -268.320420768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 -0.8639 1.2268 2.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7610 -42.6515 -20.1511 11.7156 13.4275 8.3349

JOB |

Energies

Energy Value Units
SCF Done: -268.320420768 Eh
Zero-point correction 0.091851 Eh
Thermal correction to Energy 0.096960 Eh
Thermal correction to Enthalpy 0.097905 Eh
Thermal correction to Gibbs Free Energy 0.063899 Eh
Sum of electronic and zero-point Energies -268.228570 Eh
Sum of electronic and thermal Energies -268.223460 Eh
Sum of electronic and thermal Enthalpies -268.222516 Eh
Sum of electronic and thermal Free Energies -268.256522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 -0.8639 1.2268 2.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7610 -42.6515 -20.1511 11.7156 13.4275 8.3349

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