GENERAL INFO

Title: /Dimer/Al_Me_Cl/Poly/Product Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1226
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 Al 2 Cl 1 N 2 O 10
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3481.40751989 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5235 -10.2299 -22.4457 34.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-674.7854 -550.9325 -708.2478 61.8393 128.1313 -57.2417

JOB |

Energies

Energy Value Units
SCF Done: -3481.40751989 Eh
Zero-point correction 1.322636 Eh
Thermal correction to Energy 1.404323 Eh
Thermal correction to Enthalpy 1.405267 Eh
Thermal correction to Gibbs Free Energy 1.203682 Eh
Sum of electronic and zero-point Energies -3480.084884 Eh
Sum of electronic and thermal Energies -3480.003197 Eh
Sum of electronic and thermal Enthalpies -3480.002253 Eh
Sum of electronic and thermal Free Energies -3480.203838 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9367 -10.5854 -22.1647 34.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-674.5513 -551.9081 -690.5715 61.2689 122.1625 -61.8153

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