GENERAL INFO

Title: P0-7+_in_P-6_(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/211
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: -5146.12337337 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3446 12.3444 -8.8716 15.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-631.1094 -567.8814 -599.3986 -18.5090 7.2232 -51.5187

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