GENERAL INFO

Title: /Dimer/Al_Cl_Cl/Poly/Product Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1157
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: -3182.30485123 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0933 -12.7506 -23.6341 37.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-798.3785 -635.7558 -804.8738 74.0222 161.8343 -70.5827

JOB |

Energies

Energy Value Units
SCF Done: -3182.30485123 Eh
Zero-point correction 0.885000 Eh
Thermal correction to Energy 0.961513 Eh
Thermal correction to Enthalpy 0.962457 Eh
Thermal correction to Gibbs Free Energy 0.768635 Eh
Sum of electronic and zero-point Energies -3181.419851 Eh
Sum of electronic and thermal Energies -3181.343338 Eh
Sum of electronic and thermal Enthalpies -3181.342394 Eh
Sum of electronic and thermal Free Energies -3181.536216 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.7145 -13.0238 -22.1253 36.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.4297 -638.6777 -774.9929 75.3544 152.4868 -73.4650

Report data Creative Commons License
This HTML file Creative Commons License