GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Final_Product Final_Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1082
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 54 Al 2 Cl 12 I 1 N 2 O 11
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: -3488.46269455 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8059 -11.2059 -9.9887 25.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-823.6993 -694.9441 -766.2778 57.1859 53.6160 -37.4090

JOB |

Energies

Energy Value Units
SCF Done: -3488.46269455 Eh
Zero-point correction 1.034597 Eh
Thermal correction to Energy 1.118130 Eh
Thermal correction to Enthalpy 1.119074 Eh
Thermal correction to Gibbs Free Energy 0.912449 Eh
Sum of electronic and zero-point Energies -3487.428098 Eh
Sum of electronic and thermal Energies -3487.344565 Eh
Sum of electronic and thermal Enthalpies -3487.343621 Eh
Sum of electronic and thermal Free Energies -3487.550246 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.4945 -9.8051 -10.7106 27.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-834.5878 -695.6540 -768.3450 54.8439 64.6560 -25.3631

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