GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7922
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: -2026.89352500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6450 0.5398 -2.0467 3.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6447 -212.9255 -233.5572 -15.5502 11.4387 -23.8997

JOB |

Energies

Energy Value Units
SCF Done: -2026.89352500 Eh
Zero-point correction 0.624852 Eh
Thermal correction to Energy 0.663973 Eh
Thermal correction to Enthalpy 0.664918 Eh
Thermal correction to Gibbs Free Energy 0.555418 Eh
Sum of electronic and zero-point Energies -2026.268673 Eh
Sum of electronic and thermal Energies -2026.229552 Eh
Sum of electronic and thermal Enthalpies -2026.228607 Eh
Sum of electronic and thermal Free Energies -2026.338107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6450 0.5399 -2.0467 3.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6447 -212.9251 -233.5572 -15.5502 11.4387 -23.8996

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