GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8199
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: -2294.80777091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7034 -51.9850 -13.4933 56.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.8493 -856.1295 -323.5206 -186.8486 -48.6837 -159.7321

JOB |

Energies

Energy Value Units
SCF Done: -2294.80777091 Eh
Zero-point correction 0.708365 Eh
Thermal correction to Energy 0.752550 Eh
Thermal correction to Enthalpy 0.753495 Eh
Thermal correction to Gibbs Free Energy 0.630050 Eh
Sum of electronic and zero-point Energies -2294.099406 Eh
Sum of electronic and thermal Energies -2294.055221 Eh
Sum of electronic and thermal Enthalpies -2294.054276 Eh
Sum of electronic and thermal Free Energies -2294.177721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7034 -51.9850 -13.4933 56.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.8494 -856.1295 -323.5207 -186.8487 -48.6838 -159.7319

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