GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7918
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): 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: -1837.80160778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7265 -4.3933 -5.3740 9.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6993 -304.3878 -225.7804 -81.8291 -12.0299 -75.1383

JOB |

Energies

Energy Value Units
SCF Done: -1837.80160778 Eh
Zero-point correction 0.590278 Eh
Thermal correction to Energy 0.628438 Eh
Thermal correction to Enthalpy 0.629382 Eh
Thermal correction to Gibbs Free Energy 0.518676 Eh
Sum of electronic and zero-point Energies -1837.211329 Eh
Sum of electronic and thermal Energies -1837.173170 Eh
Sum of electronic and thermal Enthalpies -1837.172225 Eh
Sum of electronic and thermal Free Energies -1837.282932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7265 -4.3933 -5.3740 9.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6992 -304.3869 -225.7804 -81.8292 -12.0301 -75.1390

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