GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/TS_Isom TS_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8173
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 41 Al 1 N 1 O 9
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: -1 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: -2294.79829989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8723 -51.5173 -16.0084 56.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1637 -844.5883 -328.6441 -170.0170 -60.6409 -185.2496

JOB |

Energies

Energy Value Units
SCF Done: -2294.79829989 Eh
Zero-point correction 0.708271 Eh
Thermal correction to Energy 0.750958 Eh
Thermal correction to Enthalpy 0.751903 Eh
Thermal correction to Gibbs Free Energy 0.631792 Eh
Sum of electronic and zero-point Energies -2294.090029 Eh
Sum of electronic and thermal Energies -2294.047341 Eh
Sum of electronic and thermal Enthalpies -2294.046397 Eh
Sum of electronic and thermal Free Energies -2294.166508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8723 -51.5173 -16.0084 56.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1636 -844.5881 -328.6440 -170.0170 -60.6409 -185.2496

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