GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8169
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 Minimum
Method(s): wb97xd nosymm - 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: -2294.80447083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8862 -47.3725 -16.0177 51.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.6287 -761.9565 -319.6890 -117.1800 -42.0218 -163.2536

JOB |

Energies

Energy Value Units
SCF Done: -2294.80447083 Eh
Zero-point correction 0.705037 Eh
Thermal correction to Energy 0.751295 Eh
Thermal correction to Enthalpy 0.752239 Eh
Thermal correction to Gibbs Free Energy 0.622457 Eh
Sum of electronic and zero-point Energies -2294.099434 Eh
Sum of electronic and thermal Energies -2294.053176 Eh
Sum of electronic and thermal Enthalpies -2294.052232 Eh
Sum of electronic and thermal Free Energies -2294.182014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8862 -47.3725 -16.0177 51.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.6287 -761.9566 -319.6889 -117.1801 -42.0217 -163.2536

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