Title: | //gas_molsimps Co_31a_9_//gas_molsimps/Co_31a_9_ OOH//gas_molsimps/Co_31a_9_/OOH LS Co_31a_9_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195962 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H20CoN5O4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1722.57761986 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1722.5776199 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2958 | 1.2657 | 7.8697 | 8.6254 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-143.6248 | -208.6438 | -202.0886 | 4.3971 | 2.6692 | 5.4628 |