GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Scans/Scan2 Scan2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1086
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 12 I 1 N 2 O 10
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: -3177.94262806 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.5731 -9.0609 -14.3871 25.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-770.5732 -647.6658 -690.8186 64.9611 87.7276 -41.8278

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