GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8144
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 60 H 72 Al 2 N 2 O 10
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: 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: -3676.66066200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5412 -1.7251 8.0179 8.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.3734 -470.5941 -300.6476 -61.8170 -13.3204 62.9077

JOB |

Energies

Energy Value Units
SCF Done: -3676.66066200 Eh
Zero-point correction 1.225195 Eh
Thermal correction to Energy 1.297993 Eh
Thermal correction to Enthalpy 1.298937 Eh
Thermal correction to Gibbs Free Energy 1.119969 Eh
Sum of electronic and zero-point Energies -3675.435467 Eh
Sum of electronic and thermal Energies -3675.362669 Eh
Sum of electronic and thermal Enthalpies -3675.361725 Eh
Sum of electronic and thermal Free Energies -3675.540693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5412 -1.7251 8.0179 8.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.3733 -470.5942 -300.6477 -61.8170 -13.3203 62.9076

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