GENERAL INFO

Title: /Dimer/Al_H_I/Insertion/TS2/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1039
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 46 Al 2 I 1 N 2 O 9
Calculation type: Single point Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2696.42954388 Eh
Zero-point correction 0.842335 Eh
Thermal correction to Energy 0.896126 Eh
Thermal correction to Enthalpy 0.897070 Eh
Thermal correction to Gibbs Free Energy 0.758053 Eh
Sum of electronic and zero-point Energies -2695.587209 Eh
Sum of electronic and thermal Energies -2695.533418 Eh
Sum of electronic and thermal Enthalpies -2695.532474 Eh
Sum of electronic and thermal Free Energies -2695.671491 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9115 -8.5471 -18.4875 29.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.0191 -431.1381 -511.7267 40.6150 101.1721 -34.2854

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