GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_Insertion/Guess Guess
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8179
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 32 H 39 Al 1 N 1 O 8
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: -2141.70265090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4790 -49.1515 -16.1834 53.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4549 -777.6375 -307.9425 -122.0780 -32.4822 -169.0561

JOB |

Energies

Energy Value Units
SCF Done: -2141.70265090 Eh
Zero-point correction 0.672393 Eh
Thermal correction to Energy 0.714241 Eh
Thermal correction to Enthalpy 0.715185 Eh
Thermal correction to Gibbs Free Energy 0.597766 Eh
Sum of electronic and zero-point Energies -2141.030257 Eh
Sum of electronic and thermal Energies -2140.988410 Eh
Sum of electronic and thermal Enthalpies -2140.987465 Eh
Sum of electronic and thermal Free Energies -2141.104885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4790 -49.1516 -16.1834 53.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4549 -777.6376 -307.9424 -122.0779 -32.4821 -169.0560

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