GENERAL INFO

Title: M5(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 84 H 88 Ir 1 N 8 O 18
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -5146.12189337 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7464 -0.0463 3.5107 3.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-620.4025 -633.6894 -573.2745 -2.3680 -0.1772 -3.2280

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