GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8175
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
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: -1838.32769467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 -0.8975 0.2429 0.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2416 -227.2968 -198.4315 -5.3025 18.6164 -14.5840

JOB |

Energies

Energy Value Units
SCF Done: -1838.32769467 Eh
Zero-point correction 0.611196 Eh
Thermal correction to Energy 0.647364 Eh
Thermal correction to Enthalpy 0.648309 Eh
Thermal correction to Gibbs Free Energy 0.544772 Eh
Sum of electronic and zero-point Energies -1837.716499 Eh
Sum of electronic and thermal Energies -1837.680330 Eh
Sum of electronic and thermal Enthalpies -1837.679386 Eh
Sum of electronic and thermal Free Energies -1837.782922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2497 -0.8974 0.2429 0.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2416 -227.2965 -198.4315 -5.3025 18.6163 -14.5840

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