GENERAL INFO

Title: 5_d_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 54 H 52 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: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -2450.24885820 Eh
low model 0.262885875843 Eh
high model -2450.248858201987 Eh
low real 0.340358632895 Eh
Oniom : Extrapolated energy -2450.171385444935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9892 -2.7201 1.9380 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8300 -231.2309 -258.7889 7.6151 7.3406 -5.0049

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