Title: | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 OH//gas_molsimps/Ru_31a_14/OH LS Ru_31a_14_OH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195605 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H22N5O4Ru |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1863.33355232 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1863.3335523 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5049 | 1.4218 | 9.3692 | 9.4899 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-169.1416 | -223.7022 | -263.1874 | -4.1552 | 7.9240 | 7.9758 |