GENERAL INFO

Title: /Dimer/Al_Cl_I/RO/TS TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1061
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 34 Al 2 Cl 12 I 1 N 2 O 7
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: -2680.39220597 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.7499 -2.5330 -21.3466 33.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-730.0354 -610.2280 -700.6432 18.9403 152.7430 2.2279

JOB |

Energies

Energy Value Units
SCF Done: -2680.39220597 Eh
Zero-point correction 0.716380 Eh
Thermal correction to Energy 0.784258 Eh
Thermal correction to Enthalpy 0.785202 Eh
Thermal correction to Gibbs Free Energy 0.607218 Eh
Sum of electronic and zero-point Energies -2679.675826 Eh
Sum of electronic and thermal Energies -2679.607948 Eh
Sum of electronic and thermal Enthalpies -2679.607004 Eh
Sum of electronic and thermal Free Energies -2679.784988 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.3627 -1.1606 -20.5917 31.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-715.8294 -613.3951 -688.8476 17.8051 141.7638 5.2180

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