GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7934
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
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: -1838.30245366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7489 -4.2417 -5.5946 9.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6043 -298.9490 -223.6131 -81.8661 -12.1934 -77.6761

JOB |

Energies

Energy Value Units
SCF Done: -1838.30245366 Eh
Zero-point correction 0.610000 Eh
Thermal correction to Energy 0.646382 Eh
Thermal correction to Enthalpy 0.647326 Eh
Thermal correction to Gibbs Free Energy 0.542601 Eh
Sum of electronic and zero-point Energies -1837.692454 Eh
Sum of electronic and thermal Energies -1837.656072 Eh
Sum of electronic and thermal Enthalpies -1837.655127 Eh
Sum of electronic and thermal Free Energies -1837.759852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7489 -4.2417 -5.5946 9.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6043 -298.9492 -223.6131 -81.8661 -12.1934 -77.6761

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