GENERAL INFO

Title: /Extra_Calculations/Dimer/Dimer Dimer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8240
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 54 H 60 Al 2 N 2 O 6
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: -3140.00099157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0011 0.0012 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.9596 -323.3136 -406.9092 -19.2408 6.1807 -5.9918

JOB |

Energies

Energy Value Units
SCF Done: -3140.00099157 Eh
Zero-point correction 1.036800 Eh
Thermal correction to Energy 1.096913 Eh
Thermal correction to Enthalpy 1.097857 Eh
Thermal correction to Gibbs Free Energy 0.946377 Eh
Sum of electronic and zero-point Energies -3138.964191 Eh
Sum of electronic and thermal Energies -3138.904079 Eh
Sum of electronic and thermal Enthalpies -3138.903135 Eh
Sum of electronic and thermal Free Energies -3139.054615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0011 0.0012 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.9595 -323.3136 -406.9091 -19.2408 6.1806 -5.9918

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