GENERAL INFO

Title: /common prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93454
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C3H6O
Calculation type: Geometry optimization Minimum
Method(s): WB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -193.165544543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7910 2.5750 -0.0000 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4312 -25.2306 -24.1091 -2.7699 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -193.165544543 Eh
Zero-point correction 0.084841 Eh
Thermal correction to Energy 0.089776 Eh
Thermal correction to Enthalpy 0.090720 Eh
Thermal correction to Gibbs Free Energy 0.057662 Eh
Sum of electronic and zero-point Energies -193.080703 Eh
Sum of electronic and thermal Energies -193.075768 Eh
Sum of electronic and thermal Enthalpies -193.074824 Eh
Sum of electronic and thermal Free Energies -193.107883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7910 2.5750 -0.0000 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4312 -25.2306 -24.1091 -2.7699 0.0001 0.0000

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