GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/L_Carbonate/Alter Alter
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8164
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm - 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: -3865.27287891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5925 -15.1646 28.5439 33.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.0760 -665.2283 -48.2330 30.6488 83.0664 106.6300

JOB |

Energies

Energy Value Units
SCF Done: -3865.27287891 Eh
Zero-point correction 1.243358 Eh
Thermal correction to Energy 1.317408 Eh
Thermal correction to Enthalpy 1.318353 Eh
Thermal correction to Gibbs Free Energy 1.136165 Eh
Sum of electronic and zero-point Energies -3864.029521 Eh
Sum of electronic and thermal Energies -3863.955470 Eh
Sum of electronic and thermal Enthalpies -3863.954526 Eh
Sum of electronic and thermal Free Energies -3864.136714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5925 -15.1646 28.5439 33.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.0759 -665.2283 -48.2329 30.6488 83.0664 106.6300

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