GENERAL INFO

Title: /Extra_Calculations/Dimer/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8231
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 57 H 66 Al 2 N 2 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: 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: -3408.32834582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7821 -1.7679 6.3102 10.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.8025 -374.7505 -379.4718 -13.0608 -43.5620 -3.9439

JOB |

Energies

Energy Value Units
SCF Done: -3408.32834581 Eh
Zero-point correction 1.130821 Eh
Thermal correction to Energy 1.195864 Eh
Thermal correction to Enthalpy 1.196808 Eh
Thermal correction to Gibbs Free Energy 1.036797 Eh
Sum of electronic and zero-point Energies -3407.197525 Eh
Sum of electronic and thermal Energies -3407.132482 Eh
Sum of electronic and thermal Enthalpies -3407.131538 Eh
Sum of electronic and thermal Free Energies -3407.291548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7821 -1.7679 6.3102 10.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.8025 -374.7505 -379.4718 -13.0608 -43.5621 -3.9439

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