GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Extra/TS_isom TS_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1120
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 12 I 1 N 2 O 9
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: -2868.96473334 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4271 -12.1177 -15.1400 28.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-727.1361 -606.9297 -643.7875 55.5855 80.9176 -56.8932

JOB |

Energies

Energy Value Units
SCF Done: -2868.96473334 Eh
Zero-point correction 0.732048 Eh
Thermal correction to Energy 0.800873 Eh
Thermal correction to Enthalpy 0.801817 Eh
Thermal correction to Gibbs Free Energy 0.624605 Eh
Sum of electronic and zero-point Energies -2868.232685 Eh
Sum of electronic and thermal Energies -2868.163861 Eh
Sum of electronic and thermal Enthalpies -2868.162916 Eh
Sum of electronic and thermal Free Energies -2868.340128 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.5239 -12.0667 -15.0952 28.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-727.7706 -605.3838 -641.7173 55.2296 81.1036 -56.7279

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