GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Ep_H Scan_Ep_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7956
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
Calculation type: Single point Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1838.27808744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 0.8631 -4.3673 4.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3596 -190.5645 -214.6744 -5.8493 13.0892 -51.4897

JOB |

Energies

Energy Value Units
SCF Done: -1838.27808744 Eh
Zero-point correction 0.609306 Eh
Thermal correction to Energy 0.644267 Eh
Thermal correction to Enthalpy 0.645211 Eh
Thermal correction to Gibbs Free Energy 0.544948 Eh
Sum of electronic and zero-point Energies -1837.668781 Eh
Sum of electronic and thermal Energies -1837.633820 Eh
Sum of electronic and thermal Enthalpies -1837.632876 Eh
Sum of electronic and thermal Free Energies -1837.733139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 0.8631 -4.3673 4.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3597 -190.5646 -214.6745 -5.8493 13.0892 -51.4896

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