GENERAL INFO

Title: /Mechanisms/Side_Intermediates/OH_Insertion_2Al OH_Insertion_2Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8027
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
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: -3865.22908482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4301 14.2519 10.7593 31.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.0193 -177.2133 -498.8354 244.1751 -37.3884 61.6809

JOB |

Energies

Energy Value Units
SCF Done: -3865.22908482 Eh
Zero-point correction 1.239867 Eh
Thermal correction to Energy 1.315854 Eh
Thermal correction to Enthalpy 1.316798 Eh
Thermal correction to Gibbs Free Energy 1.131447 Eh
Sum of electronic and zero-point Energies -3863.989217 Eh
Sum of electronic and thermal Energies -3863.913231 Eh
Sum of electronic and thermal Enthalpies -3863.912286 Eh
Sum of electronic and thermal Free Energies -3864.097638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4301 14.2518 10.7593 31.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.0194 -177.2136 -498.8352 244.1752 -37.3883 61.6806

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