GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Carb_EpDown Carb_EpDown
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7867
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
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: -2026.89512913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9080 9.9173 -0.5007 11.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8443 -1.6818 -232.4332 -41.9637 -18.3430 23.6787

JOB |

Energies

Energy Value Units
SCF Done: -2026.89512913 Eh
Zero-point correction 0.626788 Eh
Thermal correction to Energy 0.665344 Eh
Thermal correction to Enthalpy 0.666288 Eh
Thermal correction to Gibbs Free Energy 0.558246 Eh
Sum of electronic and zero-point Energies -2026.268341 Eh
Sum of electronic and thermal Energies -2026.229785 Eh
Sum of electronic and thermal Enthalpies -2026.228841 Eh
Sum of electronic and thermal Free Energies -2026.336883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9080 9.9173 -0.5007 11.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8442 -1.6816 -232.4329 -41.9637 -18.3429 23.6790

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