Title: | //m06l_molsimps/Co_3a1_13 OOH//m06l_molsimps/Co_3a1_13/OOH LS Co_3a1_13_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196780 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21CoN6O5 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -2005.51916213 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2005.5191621 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8428 | 18.4169 | 5.5335 | 19.3183 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.7449 | -219.5225 | -248.5733 | 8.3399 | -4.1678 | 26.0187 |