Title: | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 VAC//gas_molsimps/Ru_31a_16/VAC LS Ru_31a_16_VAC_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195597 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H22N4O3Ru |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1771.48629842 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1771.4862984 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1743 | -0.8773 | 8.0237 | 8.0734 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-178.1791 | -225.5366 | -256.5355 | 6.1856 | -5.3521 | 20.5866 |