GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7889
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
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: -2102.79569451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5382 1.7865 -0.4170 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3770 -202.9849 -222.1615 19.7942 12.2905 -12.8537

JOB |

Energies

Energy Value Units
SCF Done: -2102.79569451 Eh
Zero-point correction 0.626978 Eh
Thermal correction to Energy 0.669265 Eh
Thermal correction to Enthalpy 0.670209 Eh
Thermal correction to Gibbs Free Energy 0.551931 Eh
Sum of electronic and zero-point Energies -2102.168716 Eh
Sum of electronic and thermal Energies -2102.126430 Eh
Sum of electronic and thermal Enthalpies -2102.125485 Eh
Sum of electronic and thermal Free Energies -2102.243764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5382 1.7864 -0.4170 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3770 -202.9856 -222.1615 19.7945 12.2906 -12.8535

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