GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/Carb_Ep Carb_Ep
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7974
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: -725.229777726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0075 -0.7868 -1.5881 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0000 -85.2195 -64.0118 -5.5058 -11.5251 -0.3650

JOB |

Energies

Energy Value Units
SCF Done: -725.229777726 Eh
Zero-point correction 0.197729 Eh
Thermal correction to Energy 0.214256 Eh
Thermal correction to Enthalpy 0.215200 Eh
Thermal correction to Gibbs Free Energy 0.147681 Eh
Sum of electronic and zero-point Energies -725.032049 Eh
Sum of electronic and thermal Energies -725.015522 Eh
Sum of electronic and thermal Enthalpies -725.014578 Eh
Sum of electronic and thermal Free Energies -725.082097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0075 -0.7867 -1.5881 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0000 -85.2195 -64.0118 -5.5058 -11.5251 -0.3650

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