GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Reactants/Al Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7904
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 30 Al 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
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: -1569.54796311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9754 -5.8935 0.4725 6.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3117 -185.4026 -194.7894 19.8625 -7.0574 -11.6352

JOB |

Energies

Energy Value Units
SCF Done: -1569.54796311 Eh
Zero-point correction 0.500168 Eh
Thermal correction to Energy 0.531503 Eh
Thermal correction to Enthalpy 0.532447 Eh
Thermal correction to Gibbs Free Energy 0.438238 Eh
Sum of electronic and zero-point Energies -1569.047795 Eh
Sum of electronic and thermal Energies -1569.016460 Eh
Sum of electronic and thermal Enthalpies -1569.015516 Eh
Sum of electronic and thermal Free Energies -1569.109725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9754 -5.8935 0.4726 6.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3117 -185.4026 -194.7894 19.8625 -7.0575 -11.6351

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