GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Carbonate2 Carbonate2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8198
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 41 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: -1 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: -2294.81196292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4335 -45.7778 -15.3444 51.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.5483 -720.4155 -336.8521 -166.5454 -47.7809 -139.6358

JOB |

Energies

Energy Value Units
SCF Done: -2294.81196292 Eh
Zero-point correction 0.708727 Eh
Thermal correction to Energy 0.753102 Eh
Thermal correction to Enthalpy 0.754046 Eh
Thermal correction to Gibbs Free Energy 0.629861 Eh
Sum of electronic and zero-point Energies -2294.103236 Eh
Sum of electronic and thermal Energies -2294.058861 Eh
Sum of electronic and thermal Enthalpies -2294.057917 Eh
Sum of electronic and thermal Free Energies -2294.182102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4335 -45.7778 -15.3444 51.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.5483 -720.4157 -336.8521 -166.5455 -47.7809 -139.6360

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