GENERAL INFO

Title: 7major_tbu_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 43 H 40 Cl 3 Ir 1 N 3 O 1 S 2
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1 1 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -3868.70255562 Eh
low model 9.058766720621 Eh
high model -3868.702561422275 Eh
low real 9.080270315700 Eh
Oniom : Extrapolated energy -3868.681057827196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5456 -2.9972 1.1527 4.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9705 -250.6907 -259.4476 15.3729 1.9970 4.6867

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