GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/Ep_Ep Ep_Ep
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7976
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 6 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm - 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: -536.644136619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7138 -4.0714 -3.5201 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0438 -76.0583 -47.5424 -3.1633 -12.4564 -2.5900

JOB |

Energies

Energy Value Units
SCF Done: -536.644136619 Eh
Zero-point correction 0.184895 Eh
Thermal correction to Energy 0.197166 Eh
Thermal correction to Enthalpy 0.198111 Eh
Thermal correction to Gibbs Free Energy 0.143342 Eh
Sum of electronic and zero-point Energies -536.459242 Eh
Sum of electronic and thermal Energies -536.446970 Eh
Sum of electronic and thermal Enthalpies -536.446026 Eh
Sum of electronic and thermal Free Energies -536.500795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7138 -4.0714 -3.5201 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0438 -76.0583 -47.5424 -3.1633 -12.4564 -2.5899

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