Title: | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OH//gas_molsimps/Ru_31a_20/OH LS Ru_31a_20_OH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195584 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21N5O3Ru |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1672.95441528 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1672.9544153 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1333 | 5.7506 | 9.9408 | 12.2054 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.7477 | -169.9157 | -203.4815 | 20.2436 | -8.3731 | -10.6601 |