GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8138
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: -3676.67304571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 -6.6339 26.7779 27.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.0014 -559.2847 -114.0261 -16.6613 43.7544 215.0984

JOB |

Energies

Energy Value Units
SCF Done: -3676.67304571 Eh
Zero-point correction 1.225954 Eh
Thermal correction to Energy 1.298756 Eh
Thermal correction to Enthalpy 1.299700 Eh
Thermal correction to Gibbs Free Energy 1.116396 Eh
Sum of electronic and zero-point Energies -3675.447092 Eh
Sum of electronic and thermal Energies -3675.374289 Eh
Sum of electronic and thermal Enthalpies -3675.373345 Eh
Sum of electronic and thermal Free Energies -3675.556650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 -6.6339 26.7779 27.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.0015 -559.2848 -114.0260 -16.6612 43.7546 215.0985

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