Title: | //gas_molsimps Ru_31a_12//gas_molsimps/Ru_31a_12 VAC//gas_molsimps/Ru_31a_12/VAC LS Ru_31a_12_VAC_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195609 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H18N4O2Ru |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1350.78306998 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1350.78307 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1065 | 1.8474 | 3.4805 | 5.0177 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-141.0008 | -192.5830 | -170.8280 | -0.6434 | 2.3650 | 2.2509 |