Title: | //m06l_molsimps Mn_3a1_20//m06l_molsimps/Mn_3a1_20 OOH//m06l_molsimps/Mn_3a1_20/OOH HS Mn_3a1_20_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196430 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21MnN5O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 5 |
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: | -1758.06635307 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1758.0663531 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.7809 | 15.5377 | -3.6192 | 17.3349 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.2464 | -168.0015 | -212.8966 | 10.7553 | -10.8369 | 12.0463 |