GENERAL INFO

Title: f-M-4+_Optimisation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 16 H 28 Ir 1 O 2
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: -880.739756237 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0271 12.1863 -9.2335 15.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2562 -76.0750 -89.7698 -14.4746 1.0179 -28.5854

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