GENERAL INFO

Title: /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat Ensemble_Wat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8001
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 8 O 5
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: -533.354825708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0871 0.4506 2.0494 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6825 -37.2031 -38.7529 19.3076 15.4761 22.0426

JOB |

Energies

Energy Value Units
SCF Done: -533.354825708 Eh
Zero-point correction 0.130964 Eh
Thermal correction to Energy 0.142595 Eh
Thermal correction to Enthalpy 0.143539 Eh
Thermal correction to Gibbs Free Energy 0.091808 Eh
Sum of electronic and zero-point Energies -533.223862 Eh
Sum of electronic and thermal Energies -533.212231 Eh
Sum of electronic and thermal Enthalpies -533.211287 Eh
Sum of electronic and thermal Free Energies -533.263018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0871 0.4506 2.0494 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6825 -37.2031 -38.7529 19.3076 15.4761 22.0426

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