Title: | //m06l_molsimps Cr_3a1_25//m06l_molsimps/Cr_3a1_25 OOH//m06l_molsimps/Cr_3a1_25/OOH HS Cr_3a1_25_OOH_HSbm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196688 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H16CrN5O6 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 4 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1697.53092506 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1697.5309251 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5888 | 6.0586 | 4.1239 | 7.4992 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.6238 | -181.0733 | -255.6268 | 20.3673 | -17.4229 | 11.3550 |