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 |
Charge / Multiplicity: | 0 1 0 1 0 1 |
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 |
X | Y | Z | Total |
---|---|---|---|
2.9892 | -2.7201 | 1.9380 | 4.4822 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-253.8300 | -231.2309 | -258.7889 | 7.6151 | 7.3406 | -5.0049 |