GENERAL INFO

Title: TS2(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/203
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

JOB |

Energies

Energy Value Units
SCF Done: -5146.12281577 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5916 11.8273 -8.9150 15.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-624.7080 -563.8478 -591.5250 -12.8085 15.6504 -43.4305

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