GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/1_Al 1_Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7837
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
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: -3596.87771470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4762 15.2741 12.7631 25.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.4047 -135.1157 -490.6476 154.4796 -22.3072 58.3281

JOB |

Energies

Energy Value Units
SCF Done: -3596.87771470 Eh
Zero-point correction 1.144834 Eh
Thermal correction to Energy 1.213717 Eh
Thermal correction to Enthalpy 1.214661 Eh
Thermal correction to Gibbs Free Energy 1.045081 Eh
Sum of electronic and zero-point Energies -3595.732880 Eh
Sum of electronic and thermal Energies -3595.663998 Eh
Sum of electronic and thermal Enthalpies -3595.663054 Eh
Sum of electronic and thermal Free Energies -3595.832634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4762 15.2741 12.7631 25.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.4049 -135.1160 -490.6477 154.4796 -22.3072 58.3281

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