GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan_chelate/Sum Sum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1111
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: -2868.25614846 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7738 -10.7515 -14.2377 27.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-711.9891 -604.5536 -657.2231 40.1310 107.1337 -45.0162

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