Title: | 7minor_tbu_gas |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5616 |
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: | Geometry optimization Minimum |
Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
Charge / Multiplicity: | 1 1 1 1 1 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3868.70246860 | Eh |
low model | 9.938421802861 | Eh |
high model | -3868.702468599708 | Eh |
low real | 9.960453393605 | Eh |
Oniom : Extrapolated energy | -3868.680437008964 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.3653 | -3.8029 | 1.0887 | 6.6658 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-270.4695 | -234.0267 | -258.1922 | 16.4039 | 0.3808 | 6.0221 |