GENERAL INFO

Title: TS6(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 96 H 108 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: -5614.97304524 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9011 11.8130 -11.4804 16.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-701.8930 -630.4372 -646.5724 -8.6436 13.5990 -43.7225

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