GENERAL INFO

Title: /Racemization/CC_Alk CC_Alk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8371
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 5 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: -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: -456.399402698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3895 -48.6232 29.8225 59.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2421 -539.8408 -239.7371 -186.4869 116.2116 302.7005

JOB |

Energies

Energy Value Units
SCF Done: -456.399402698 Eh
Zero-point correction 0.094101 Eh
Thermal correction to Energy 0.100786 Eh
Thermal correction to Enthalpy 0.101730 Eh
Thermal correction to Gibbs Free Energy 0.062295 Eh
Sum of electronic and zero-point Energies -456.305301 Eh
Sum of electronic and thermal Energies -456.298617 Eh
Sum of electronic and thermal Enthalpies -456.297673 Eh
Sum of electronic and thermal Free Energies -456.337108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3895 -48.6232 29.8225 59.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2421 -539.8408 -239.7371 -186.4869 116.2116 302.7005

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