GENERAL INFO

Title: /Racemization/Ep_Alk Ep_Alk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8374
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 3 H 5 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: -1 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: -267.772995968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3769 4.3905 -5.9710 7.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7240 -48.9132 -40.5104 7.5400 -3.9657 9.0603

JOB |

Energies

Energy Value Units
SCF Done: -267.772995968 Eh
Zero-point correction 0.075739 Eh
Thermal correction to Energy 0.080661 Eh
Thermal correction to Enthalpy 0.081606 Eh
Thermal correction to Gibbs Free Energy 0.047759 Eh
Sum of electronic and zero-point Energies -267.697257 Eh
Sum of electronic and thermal Energies -267.692334 Eh
Sum of electronic and thermal Enthalpies -267.691390 Eh
Sum of electronic and thermal Free Energies -267.725237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3769 4.3905 -5.9710 7.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7240 -48.9132 -40.5104 7.5400 -3.9657 9.0603

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