GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/COOH COOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7988
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: -456.898051585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6106 -2.1881 -0.7697 7.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4801 -79.9620 -60.1256 70.1585 40.3880 -19.6306

JOB |

Energies

Energy Value Units
SCF Done: -456.898051585 Eh
Zero-point correction 0.108211 Eh
Thermal correction to Energy 0.115267 Eh
Thermal correction to Enthalpy 0.116211 Eh
Thermal correction to Gibbs Free Energy 0.076444 Eh
Sum of electronic and zero-point Energies -456.789841 Eh
Sum of electronic and thermal Energies -456.782785 Eh
Sum of electronic and thermal Enthalpies -456.781841 Eh
Sum of electronic and thermal Free Energies -456.821608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6106 -2.1881 -0.7697 7.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4801 -79.9620 -60.1256 70.1585 40.3880 -19.6306

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