Title: | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 OOH//gas_molsimps/Ru_31a_22/OOH LS Ru_31a_22_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195580 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H22N4O4Ru |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1732.09598859 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1732.0959886 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6240 | 2.9192 | 9.5625 | 10.1292 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.8622 | -183.4590 | -206.7759 | 2.8896 | -12.3127 | 2.9377 |