Title: | //m06l_molsimps/Co_31a_15 OH//m06l_molsimps/Co_31a_15/OH LS Co_31a_15_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196835 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20CoN5O4 |
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: | -1760.74545999 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1760.74546 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1742 | 8.9532 | 13.0515 | 16.1424 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.0181 | -234.4237 | -195.8698 | -2.7781 | -12.0342 | -7.6033 |