GENERAL INFO

Title: /Racemization/EnsembleBn_OCC EnsembleBn_OCC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8370
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 11 H 15 N 1 O 4
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: -783.847601737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8673 -6.3944 4.6794 11.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7641 -211.1950 -142.6102 -108.3607 66.7608 78.4097

JOB |

Energies

Energy Value Units
SCF Done: -783.847601737 Eh
Zero-point correction 0.259281 Eh
Thermal correction to Energy 0.274589 Eh
Thermal correction to Enthalpy 0.275533 Eh
Thermal correction to Gibbs Free Energy 0.214155 Eh
Sum of electronic and zero-point Energies -783.588320 Eh
Sum of electronic and thermal Energies -783.573013 Eh
Sum of electronic and thermal Enthalpies -783.572068 Eh
Sum of electronic and thermal Free Energies -783.633446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8673 -6.3944 4.6794 11.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7641 -211.1950 -142.6102 -108.3607 66.7608 78.4097

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