GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/HBonding HBonding
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7931
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 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: -2295.22395407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -7.1060 -5.6747 9.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1902 -392.0619 -265.6174 -59.8574 -3.5089 -92.5647

JOB |

Energies

Energy Value Units
SCF Done: -2295.22395407 Eh
Zero-point correction 0.719225 Eh
Thermal correction to Energy 0.764732 Eh
Thermal correction to Enthalpy 0.765676 Eh
Thermal correction to Gibbs Free Energy 0.639092 Eh
Sum of electronic and zero-point Energies -2294.504729 Eh
Sum of electronic and thermal Energies -2294.459222 Eh
Sum of electronic and thermal Enthalpies -2294.458278 Eh
Sum of electronic and thermal Free Energies -2294.584862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -7.1060 -5.6747 9.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1903 -392.0618 -265.6175 -59.8574 -3.5089 -92.5647

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