GENERAL INFO

Title: /Dimer/Al_H_I/Insertion/TS3 TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1045
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: 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: -2696.42923723 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1036 -5.8517 -15.8382 24.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-503.8749 -420.1166 -492.9976 18.8417 82.9179 -18.9100

JOB |

Energies

Energy Value Units
SCF Done: -2696.42923723 Eh
Zero-point correction 0.845970 Eh
Thermal correction to Energy 0.899509 Eh
Thermal correction to Enthalpy 0.900453 Eh
Thermal correction to Gibbs Free Energy 0.759174 Eh
Sum of electronic and zero-point Energies -2695.583267 Eh
Sum of electronic and thermal Energies -2695.529728 Eh
Sum of electronic and thermal Enthalpies -2695.528784 Eh
Sum of electronic and thermal Free Energies -2695.670063 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6844 -6.8376 -16.9078 25.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.1420 -429.6105 -504.1170 22.5828 85.2791 -21.0355

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