GENERAL INFO

Title: TS3(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 84 H 88 Ir 1 N 8 O 18
Calculation type: Geometry optimization TS
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1

JOB |

Energies

Energy Value Units
SCF Done: -5146.12281564 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5873 11.0545 -8.1411 13.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.6177 -566.9803 -593.9885 -14.8860 10.4921 -41.4999

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