GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/CC_Ep CC_Ep
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7846
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 42 Al 1 N 1 O 9
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: -2295.19501739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2718 26.7910 -3.4932 27.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9477 139.6083 -278.8209 106.5523 2.1910 91.2045

JOB |

Energies

Energy Value Units
SCF Done: -2295.19501739 Eh
Zero-point correction 0.717888 Eh
Thermal correction to Energy 0.762980 Eh
Thermal correction to Enthalpy 0.763924 Eh
Thermal correction to Gibbs Free Energy 0.638321 Eh
Sum of electronic and zero-point Energies -2294.477130 Eh
Sum of electronic and thermal Energies -2294.432037 Eh
Sum of electronic and thermal Enthalpies -2294.431093 Eh
Sum of electronic and thermal Free Energies -2294.556696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2718 26.7910 -3.4932 27.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9476 139.6086 -278.8208 106.5524 2.1910 91.2044

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