GENERAL INFO

Title: /Extra_Calculations/Dimer/Alkoxide_1 Alkoxide_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8237
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: -3408.31578666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1484 -3.9288 -5.4538 7.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5612 -379.5323 -484.1538 4.0172 19.1039 -18.7221

JOB |

Energies

Energy Value Units
SCF Done: -3408.31578666 Eh
Zero-point correction 1.128177 Eh
Thermal correction to Energy 1.195442 Eh
Thermal correction to Enthalpy 1.196386 Eh
Thermal correction to Gibbs Free Energy 1.026150 Eh
Sum of electronic and zero-point Energies -3407.187609 Eh
Sum of electronic and thermal Energies -3407.120345 Eh
Sum of electronic and thermal Enthalpies -3407.119401 Eh
Sum of electronic and thermal Free Energies -3407.289637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1484 -3.9288 -5.4538 7.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5611 -379.5322 -484.1536 4.0172 19.1039 -18.7221

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