GENERAL INFO

Title: /Racemization/From6RingTo5/Product_6 Product_6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8406
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 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: -456.926107755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6229 4.2807 6.1111 8.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8491 -47.1875 -39.0271 -8.9365 -10.3870 2.2859

JOB |

Energies

Energy Value Units
SCF Done: -456.926107755 Eh
Zero-point correction 0.109365 Eh
Thermal correction to Energy 0.116385 Eh
Thermal correction to Enthalpy 0.117329 Eh
Thermal correction to Gibbs Free Energy 0.077545 Eh
Sum of electronic and zero-point Energies -456.816743 Eh
Sum of electronic and thermal Energies -456.809723 Eh
Sum of electronic and thermal Enthalpies -456.808779 Eh
Sum of electronic and thermal Free Energies -456.848563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6229 4.2807 6.1111 8.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8491 -47.1875 -39.0271 -8.9365 -10.3870 2.2858

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