GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/Ensemble_CO2 Ensemble_CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8157
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: -3865.26817066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9029 5.2679 25.4133 28.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.7590 -328.9196 -133.8507 101.8247 121.6420 280.6801

JOB |

Energies

Energy Value Units
SCF Done: -3865.26817066 Eh
Zero-point correction 1.240248 Eh
Thermal correction to Energy 1.316292 Eh
Thermal correction to Enthalpy 1.317236 Eh
Thermal correction to Gibbs Free Energy 1.129329 Eh
Sum of electronic and zero-point Energies -3864.027923 Eh
Sum of electronic and thermal Energies -3863.951879 Eh
Sum of electronic and thermal Enthalpies -3863.950935 Eh
Sum of electronic and thermal Free Energies -3864.138842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9029 5.2679 25.4133 28.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.7590 -328.9196 -133.8508 101.8247 121.6420 280.6801

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