GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/FC_H_Isom FC_H_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7901
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
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: -2026.37442381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0693 -2.0990 2.4609 5.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4276 -260.5116 -232.7066 28.4729 -16.7161 43.7882

JOB |

Energies

Energy Value Units
SCF Done: -2026.37442381 Eh
Zero-point correction 0.607735 Eh
Thermal correction to Energy 0.647979 Eh
Thermal correction to Enthalpy 0.648923 Eh
Thermal correction to Gibbs Free Energy 0.535065 Eh
Sum of electronic and zero-point Energies -2025.766689 Eh
Sum of electronic and thermal Energies -2025.726445 Eh
Sum of electronic and thermal Enthalpies -2025.725501 Eh
Sum of electronic and thermal Free Energies -2025.839359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0693 -2.0990 2.4609 5.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4277 -260.5111 -232.7066 28.4730 -16.7162 43.7883

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