GENERAL INFO

Title: /Mechanisms/Side_Intermediates/Carb_HOep Carb_HOep
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8046
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): 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: -2026.41183066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5253 4.3365 7.0712 18.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.9527 -155.8955 -173.2006 -153.8579 -35.1422 76.7249

JOB |

Energies

Energy Value Units
SCF Done: -2026.41183066 Eh
Zero-point correction 0.630631 Eh
Thermal correction to Energy 0.669237 Eh
Thermal correction to Enthalpy 0.670182 Eh
Thermal correction to Gibbs Free Energy 0.560859 Eh
Sum of electronic and zero-point Energies -2025.781200 Eh
Sum of electronic and thermal Energies -2025.742593 Eh
Sum of electronic and thermal Enthalpies -2025.741649 Eh
Sum of electronic and thermal Free Energies -2025.850972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5253 4.3365 7.0712 18.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.9527 -155.8955 -173.2006 -153.8579 -35.1421 76.7249

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