Title: | //gas_molsimps Fe_oct_desorbed_2_//gas_molsimps/Fe_oct_desorbed_2_ OOH//gas_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_OOH_HSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195710 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H20FeN5O6 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 6 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1965.79093221 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1965.7909322 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2846 | 4.1809 | 12.2377 | 13.1324 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-154.2276 | -253.4039 | -236.7461 | -10.0398 | 6.2320 | 23.5638 |