GENERAL INFO

Title: TS1(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/225
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: -5146.12093612 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 11.5662 -7.8538 14.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-615.2314 -569.0710 -593.2987 -13.2885 8.7387 -40.2726

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