GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7989
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: -456.904459237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 -1.2377 0.6776 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0199 -67.8436 -41.6337 16.2625 14.8066 4.3140

JOB |

Energies

Energy Value Units
SCF Done: -456.904459237 Eh
Zero-point correction 0.104702 Eh
Thermal correction to Energy 0.114034 Eh
Thermal correction to Enthalpy 0.114978 Eh
Thermal correction to Gibbs Free Energy 0.067174 Eh
Sum of electronic and zero-point Energies -456.799757 Eh
Sum of electronic and thermal Energies -456.790426 Eh
Sum of electronic and thermal Enthalpies -456.789481 Eh
Sum of electronic and thermal Free Energies -456.837285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 -1.2377 0.6776 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0199 -67.8437 -41.6337 16.2625 14.8066 4.3141

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