GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/EnsembleBnN_OCC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7893
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 11 H 15 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
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: -783.620041602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1129 -6.0283 4.7686 11.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5068 -204.4346 -144.2698 -108.4156 68.7840 77.1656

JOB |

Energies

Energy Value Units
SCF Done: -783.620041602 Eh
Zero-point correction 0.250121 Eh
Thermal correction to Energy 0.265079 Eh
Thermal correction to Enthalpy 0.266023 Eh
Thermal correction to Gibbs Free Energy 0.205943 Eh
Sum of electronic and zero-point Energies -783.369920 Eh
Sum of electronic and thermal Energies -783.354963 Eh
Sum of electronic and thermal Enthalpies -783.354019 Eh
Sum of electronic and thermal Free Energies -783.414099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1129 -6.0283 4.7686 11.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5069 -204.4350 -144.2698 -108.4158 68.7840 77.1658

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