GENERAL INFO

Title: P90-7+_in_P-6_(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/219
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: -5146.12325600 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6632 10.3831 -8.7105 13.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-619.2984 -572.4855 -591.9280 -12.4427 10.2102 -43.9334

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