GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Carbonate_Isom Carbonate_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7853
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: -2026.89864427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9347 10.6376 -0.6148 11.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9609 4.8616 -217.3862 -2.9166 7.2178 9.2024

JOB |

Energies

Energy Value Units
SCF Done: -2026.89864427 Eh
Zero-point correction 0.626302 Eh
Thermal correction to Energy 0.665011 Eh
Thermal correction to Enthalpy 0.665955 Eh
Thermal correction to Gibbs Free Energy 0.555515 Eh
Sum of electronic and zero-point Energies -2026.272342 Eh
Sum of electronic and thermal Energies -2026.233633 Eh
Sum of electronic and thermal Enthalpies -2026.232689 Eh
Sum of electronic and thermal Free Energies -2026.343129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9347 10.6376 -0.6148 11.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9610 4.8617 -217.3863 -2.9165 7.2177 9.2025

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