GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8191
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): 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: -2026.94171285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8147 -2.3217 4.9302 7.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9693 -269.0171 -179.4843 -59.1863 4.9152 13.1960

JOB |

Energies

Energy Value Units
SCF Done: -2026.94171285 Eh
Zero-point correction 0.628598 Eh
Thermal correction to Energy 0.666758 Eh
Thermal correction to Enthalpy 0.667702 Eh
Thermal correction to Gibbs Free Energy 0.559015 Eh
Sum of electronic and zero-point Energies -2026.313114 Eh
Sum of electronic and thermal Energies -2026.274955 Eh
Sum of electronic and thermal Enthalpies -2026.274010 Eh
Sum of electronic and thermal Free Energies -2026.382697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8147 -2.3217 4.9302 7.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9694 -269.0176 -179.4845 -59.1861 4.9151 13.1960

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