GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion TS_Insertion
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8167
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
Calculation type: Geometry optimization TS
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: -3865.25806550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9216 7.9037 25.8223 27.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.5698 -280.5762 -119.2268 73.8597 108.5193 291.0633

JOB |

Energies

Energy Value Units
SCF Done: -3865.25806550 Eh
Zero-point correction 1.241646 Eh
Thermal correction to Energy 1.316074 Eh
Thermal correction to Enthalpy 1.317018 Eh
Thermal correction to Gibbs Free Energy 1.133933 Eh
Sum of electronic and zero-point Energies -3864.016419 Eh
Sum of electronic and thermal Energies -3863.941992 Eh
Sum of electronic and thermal Enthalpies -3863.941047 Eh
Sum of electronic and thermal Free Energies -3864.124133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9216 7.9037 25.8223 27.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.5698 -280.5763 -119.2267 73.8598 108.5194 291.0634

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