GENERAL INFO

Title: /Dimer/Al_Me_Cl/Reactants/Dimer Dimer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1238
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): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2658.21873942 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.0034 -0.0012 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.7411 -348.4877 -400.5420 -7.2470 5.3558 -7.4362

JOB |

Energies

Energy Value Units
SCF Done: -2658.21873942 Eh
Zero-point correction 1.004118 Eh
Thermal correction to Energy 1.065368 Eh
Thermal correction to Enthalpy 1.066312 Eh
Thermal correction to Gibbs Free Energy 0.910919 Eh
Sum of electronic and zero-point Energies -2657.214622 Eh
Sum of electronic and thermal Energies -2657.153371 Eh
Sum of electronic and thermal Enthalpies -2657.152427 Eh
Sum of electronic and thermal Free Energies -2657.307821 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -0.0076 -0.0130 0.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.6694 -347.4272 -401.1739 -7.7558 4.2941 -7.2263

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