Title: | //m06l_molsimps Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ OH//m06l_molsimps/Ni_3a1_2_/OH LS Ni_3a1_2_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196339 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H25N6NiO |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 2 |
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: | -1807.19449820 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1807.1944982 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.4459 | 2.6380 | 5.6985 | 8.9990 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.1568 | -129.6999 | -161.1046 | 1.6609 | 2.1782 | 0.1601 |