GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Restart Restart
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8081
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: -2026.87559739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6249 4.0029 6.6452 7.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0850 -151.9254 -194.4788 -10.8108 28.2452 47.1415

JOB |

Energies

Energy Value Units
SCF Done: -2026.87559739 Eh
Zero-point correction 0.626899 Eh
Thermal correction to Energy 0.664952 Eh
Thermal correction to Enthalpy 0.665896 Eh
Thermal correction to Gibbs Free Energy 0.559068 Eh
Sum of electronic and zero-point Energies -2026.248698 Eh
Sum of electronic and thermal Energies -2026.210645 Eh
Sum of electronic and thermal Enthalpies -2026.209701 Eh
Sum of electronic and thermal Free Energies -2026.316529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6249 4.0029 6.6452 7.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0851 -151.9253 -194.4789 -10.8108 28.2452 47.1415

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