GENERAL INFO

Title: /Mechanisms/Side_Intermediates/Ens_IC_OH_CO2 Ens_IC_OH_CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8029
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
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: -2026.91730629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3978 -0.9646 0.0559 1.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1596 -240.2746 -220.7408 -6.4595 17.8341 -17.6666

JOB |

Energies

Energy Value Units
SCF Done: -2026.91730629 Eh
Zero-point correction 0.624507 Eh
Thermal correction to Energy 0.664613 Eh
Thermal correction to Enthalpy 0.665557 Eh
Thermal correction to Gibbs Free Energy 0.552149 Eh
Sum of electronic and zero-point Energies -2026.292799 Eh
Sum of electronic and thermal Energies -2026.252694 Eh
Sum of electronic and thermal Enthalpies -2026.251749 Eh
Sum of electronic and thermal Free Energies -2026.365157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3978 -0.9646 0.0559 1.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1596 -240.2745 -220.7407 -6.4594 17.8341 -17.6664

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