GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/TS_p_ TS_p_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1063
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 12 I 1 N 2 O 10
Calculation type: Geometry optimization TS
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: -3178.71847352 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.8484 -14.9842 -15.7318 33.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.7873 -656.2777 -715.0901 80.0757 129.3666 -79.9302

JOB |

Energies

Energy Value Units
SCF Done: -3178.71847352 Eh
Zero-point correction 0.883229 Eh
Thermal correction to Energy 0.960493 Eh
Thermal correction to Enthalpy 0.961437 Eh
Thermal correction to Gibbs Free Energy 0.761351 Eh
Sum of electronic and zero-point Energies -3177.835245 Eh
Sum of electronic and thermal Energies -3177.757981 Eh
Sum of electronic and thermal Enthalpies -3177.757037 Eh
Sum of electronic and thermal Free Energies -3177.957123 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.9152 -15.1743 -17.3257 33.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-811.5462 -656.8001 -723.7529 80.0058 129.5658 -81.1948

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