GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum Sum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1087
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: -3177.93054392 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6761 -9.5736 -14.6344 26.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-776.1372 -648.0898 -695.0190 65.7602 96.6358 -42.9206

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