Title: | //gas_molsimps Ru_31a_23//gas_molsimps/Ru_31a_23 VAC//gas_molsimps/Ru_31a_23/VAC LS Ru_31a_23_VAC_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195576 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H19N4O2Ru |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1427.44990177 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1427.4499018 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4202 | 9.7737 | 5.9693 | 11.4601 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.1698 | -177.3907 | -165.9264 | -9.2681 | -2.4625 | -19.9012 |