GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/Bicarb_Ep Bicarb_Ep
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7975
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 12 O 6
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: -725.233316370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1991 0.1816 4.6898 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4751 -62.5024 -21.0593 6.1926 -6.3672 44.5150

JOB |

Energies

Energy Value Units
SCF Done: -725.233316370 Eh
Zero-point correction 0.200980 Eh
Thermal correction to Energy 0.215417 Eh
Thermal correction to Enthalpy 0.216362 Eh
Thermal correction to Gibbs Free Energy 0.157120 Eh
Sum of electronic and zero-point Energies -725.032337 Eh
Sum of electronic and thermal Energies -725.017899 Eh
Sum of electronic and thermal Enthalpies -725.016955 Eh
Sum of electronic and thermal Free Energies -725.076196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1991 0.1816 4.6898 4.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4751 -62.5024 -21.0592 6.1926 -6.3673 44.5151

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