GENERAL INFO

Title: TS4(Opt)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 84 H 88 Ir 1 N 8 O 18
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -5146.12148136 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6852 -1.1371 5.1841 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-613.7944 -642.0827 -574.0189 0.0978 1.9064 -4.6454

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