GENERAL INFO

Title: M90-4+_in_P-1_(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 96 H 108 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: -5614.98353364 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5750 10.9728 -11.0561 15.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.6653 -642.3799 -651.5743 -10.2846 10.9167 -44.2825

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