GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Decoordination Decoordination
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1104
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 Minimum
Method(s): RB97D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2868.26396992 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2495 -10.4062 -14.4883 27.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-714.9237 -602.3089 -659.4104 38.2878 110.8978 -43.9139

Report data Creative Commons License
This HTML file Creative Commons License