GENERAL INFO

Title: M45-4+_in_P-1_(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/228
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: -5614.98023339 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3598 12.5653 -9.4879 16.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.1262 -634.4508 -654.2226 -24.1565 7.7909 -43.1115

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