Title: | //m06l_molsimps/Co_3a1_9_ OH//m06l_molsimps/Co_3a1_9_/OH LS Co_3a1_9_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196733 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H20CoN5O3 |
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: | -1647.35897220 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1647.3589722 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1352 | 6.1732 | 8.4744 | 10.6997 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.8651 | -186.4274 | -196.6643 | -16.4769 | -7.3440 | 16.6174 |