GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Carbonate2/i_Freq i_Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8182
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 32 H 39 Al 1 N 1 O 8
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: -1 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: -2142.21993307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6798 -48.2836 -13.9534 53.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.3038 -747.6448 -302.2030 -177.4579 -41.4801 -147.3421

JOB |

Energies

Energy Value Units
SCF Done: -2142.21993307 Eh
Zero-point correction 0.668573 Eh
Thermal correction to Energy 0.709669 Eh
Thermal correction to Enthalpy 0.710614 Eh
Thermal correction to Gibbs Free Energy 0.596774 Eh
Sum of electronic and zero-point Energies -2141.551360 Eh
Sum of electronic and thermal Energies -2141.510264 Eh
Sum of electronic and thermal Enthalpies -2141.509319 Eh
Sum of electronic and thermal Free Energies -2141.623159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6798 -48.2835 -13.9534 53.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.3038 -747.6444 -302.2030 -177.4580 -41.4801 -147.3421

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