GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7929
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: -2026.89221059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4106 -5.3200 -6.4521 8.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7729 -331.5960 -244.4230 -51.5971 -1.3289 -86.3434

JOB |

Energies

Energy Value Units
SCF Done: -2026.89221059 Eh
Zero-point correction 0.625193 Eh
Thermal correction to Energy 0.664090 Eh
Thermal correction to Enthalpy 0.665034 Eh
Thermal correction to Gibbs Free Energy 0.555557 Eh
Sum of electronic and zero-point Energies -2026.267018 Eh
Sum of electronic and thermal Energies -2026.228121 Eh
Sum of electronic and thermal Enthalpies -2026.227177 Eh
Sum of electronic and thermal Free Energies -2026.336653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4106 -5.3199 -6.4521 8.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7730 -331.5955 -244.4231 -51.5971 -1.3289 -86.3436

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