GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7909
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
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: -2102.81566746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5957 2.0388 -4.4673 5.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4020 -188.6138 -251.7984 4.5122 -0.8116 -56.0080

JOB |

Energies

Energy Value Units
SCF Done: -2102.81566746 Eh
Zero-point correction 0.633253 Eh
Thermal correction to Energy 0.675627 Eh
Thermal correction to Enthalpy 0.676571 Eh
Thermal correction to Gibbs Free Energy 0.557851 Eh
Sum of electronic and zero-point Energies -2102.182415 Eh
Sum of electronic and thermal Energies -2102.140041 Eh
Sum of electronic and thermal Enthalpies -2102.139096 Eh
Sum of electronic and thermal Free Energies -2102.257816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5957 2.0388 -4.4673 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4020 -188.6140 -251.7986 4.5120 -0.8117 -56.0083

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