GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate_Isom Carbonate_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7924
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: -2026.91892769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 1.5935 -0.3639 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6029 -197.4936 -214.3904 9.3323 -23.4120 3.7968

JOB |

Energies

Energy Value Units
SCF Done: -2026.91892769 Eh
Zero-point correction 0.624392 Eh
Thermal correction to Energy 0.664340 Eh
Thermal correction to Enthalpy 0.665284 Eh
Thermal correction to Gibbs Free Energy 0.553162 Eh
Sum of electronic and zero-point Energies -2026.294535 Eh
Sum of electronic and thermal Energies -2026.254588 Eh
Sum of electronic and thermal Enthalpies -2026.253643 Eh
Sum of electronic and thermal Free Energies -2026.365765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 1.5935 -0.3638 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6028 -197.4940 -214.3907 9.3324 -23.4119 3.7974

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