GENERAL INFO

Title: /Dimer/Al_Me_I/Poly/Scans/Scan_isom Scan_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1174
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: -3177.93879761 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0723 -14.8241 -15.0901 27.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-752.7736 -656.4352 -699.2168 94.3762 85.1682 -73.0505

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