GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Carbonate2 Carbonate2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8181
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: -2142.21869345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0195 -48.4056 -14.9713 53.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.7133 -745.0440 -309.6211 -159.4779 -35.6842 -161.1000

JOB |

Energies

Energy Value Units
SCF Done: -2142.21869345 Eh
Zero-point correction 0.668273 Eh
Thermal correction to Energy 0.710502 Eh
Thermal correction to Enthalpy 0.711446 Eh
Thermal correction to Gibbs Free Energy 0.592091 Eh
Sum of electronic and zero-point Energies -2141.550420 Eh
Sum of electronic and thermal Energies -2141.508192 Eh
Sum of electronic and thermal Enthalpies -2141.507247 Eh
Sum of electronic and thermal Free Energies -2141.626603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0195 -48.4056 -14.9713 53.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.7133 -745.0442 -309.6210 -159.4779 -35.6842 -161.1000

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