GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/TS_CC TS_CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7857
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 42 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: 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: -2295.18543678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0058 6.0174 -27.6350 29.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7475 -120.3546 -476.0258 99.8915 -44.4489 -273.7029

JOB |

Energies

Energy Value Units
SCF Done: -2295.18543678 Eh
Zero-point correction 0.718288 Eh
Thermal correction to Energy 0.763575 Eh
Thermal correction to Enthalpy 0.764519 Eh
Thermal correction to Gibbs Free Energy 0.637934 Eh
Sum of electronic and zero-point Energies -2294.467149 Eh
Sum of electronic and thermal Energies -2294.421862 Eh
Sum of electronic and thermal Enthalpies -2294.420917 Eh
Sum of electronic and thermal Free Energies -2294.547503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0058 6.0174 -27.6350 29.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7475 -120.3545 -476.0257 99.8914 -44.4489 -273.7029

Report data Creative Commons License
This HTML file Creative Commons License