Title: | //m06l_molsimps/Co_3a1_20 OH//m06l_molsimps/Co_3a1_20/OH LS Co_3a1_20_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196769 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21CoN5O3 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 1 |
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: | -1724.05982745 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1724.0598274 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0766 | 19.2854 | -2.4014 | 19.4641 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-92.4130 | -147.9768 | -199.0920 | -2.4439 | -3.1826 | 15.1763 |