Title: | //m06l_molsimps Cr_31a_8_//m06l_molsimps/Cr_31a_8_ OH//m06l_molsimps/Cr_31a_8_/OH HS Cr_31a_8_OH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196336 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H22CrN5O3 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 4 |
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: | -1742.28349491 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1742.2834949 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.7061 | 7.2808 | -8.9311 | 12.8583 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.0024 | -207.5495 | -222.6128 | 16.0286 | 5.8401 | 6.7085 |