GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Extra/QST3 QST3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1112
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 -1 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2868.27300162 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8209 -12.6756 -14.3433 26.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-693.5074 -622.2696 -635.8908 63.0473 72.6780 -51.2656

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