GENERAL INFO

Title: /Dimer/Al_Cl_Cl/Poly/Int_p Int_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1149
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 13 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: -3182.29929015 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8609 -15.1799 -16.9293 33.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-803.1677 -663.7408 -711.0991 96.1930 132.2422 -75.8808

JOB |

Energies

Energy Value Units
SCF Done: -3182.29929015 Eh
Zero-point correction 0.884461 Eh
Thermal correction to Energy 0.960832 Eh
Thermal correction to Enthalpy 0.961776 Eh
Thermal correction to Gibbs Free Energy 0.769851 Eh
Sum of electronic and zero-point Energies -3181.414829 Eh
Sum of electronic and thermal Energies -3181.338458 Eh
Sum of electronic and thermal Enthalpies -3181.337514 Eh
Sum of electronic and thermal Free Energies -3181.529439 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6387 -15.8553 -16.3507 34.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-802.6316 -662.1348 -707.8014 93.7423 135.9112 -79.1577

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