GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8065
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm - 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: -1838.30517727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 5.6106 5.6407 7.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5832 -93.6525 -183.9031 3.6306 20.2608 60.4936

JOB |

Energies

Energy Value Units
SCF Done: -1838.30517727 Eh
Zero-point correction 0.610325 Eh
Thermal correction to Energy 0.646177 Eh
Thermal correction to Enthalpy 0.647121 Eh
Thermal correction to Gibbs Free Energy 0.544473 Eh
Sum of electronic and zero-point Energies -1837.694853 Eh
Sum of electronic and thermal Energies -1837.659000 Eh
Sum of electronic and thermal Enthalpies -1837.658056 Eh
Sum of electronic and thermal Free Energies -1837.760704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 5.6106 5.6407 7.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5831 -93.6521 -183.9030 3.6308 20.2607 60.4935

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