GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Freq/Opt Opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7972
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
Calculation type: Geometry optimization TS
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: -3596.10990027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3197 15.4971 14.1770 30.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.7524 -123.1338 -490.2355 205.6948 -32.5460 88.7339

JOB |

Energies

Energy Value Units
SCF Done: -3596.10990027 Eh
Zero-point correction 1.153188 Eh
Thermal correction to Energy 1.222708 Eh
Thermal correction to Enthalpy 1.223653 Eh
Thermal correction to Gibbs Free Energy 1.050315 Eh
Sum of electronic and zero-point Energies -3594.956712 Eh
Sum of electronic and thermal Energies -3594.887192 Eh
Sum of electronic and thermal Enthalpies -3594.886248 Eh
Sum of electronic and thermal Free Energies -3595.059586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3197 15.4971 14.1770 30.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.7524 -123.1340 -490.2355 205.6949 -32.5460 88.7339

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