GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8197
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 33 H 41 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: -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: -2106.21101358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6905 -48.0933 -15.0144 52.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.4960 -742.9854 -319.9671 -138.6336 -39.9041 -149.9410

JOB |

Energies

Energy Value Units
SCF Done: -2106.21101358 Eh
Zero-point correction 0.692766 Eh
Thermal correction to Energy 0.734834 Eh
Thermal correction to Enthalpy 0.735778 Eh
Thermal correction to Gibbs Free Energy 0.616521 Eh
Sum of electronic and zero-point Energies -2105.518247 Eh
Sum of electronic and thermal Energies -2105.476180 Eh
Sum of electronic and thermal Enthalpies -2105.475236 Eh
Sum of electronic and thermal Free Energies -2105.594493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6905 -48.0933 -15.0145 52.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.4960 -742.9850 -319.9670 -138.6336 -39.9042 -149.9410

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