Title: | //m06l_molsimps Cr_31a_8_//m06l_molsimps/Cr_31a_8_ VAC//m06l_molsimps/Cr_31a_8_/VAC HS Cr_31a_8_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196335 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21CrN5O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1666.42078948 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1666.4207895 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.0442 | 1.3085 | -7.0530 | 10.0538 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.2086 | -188.3784 | -223.4714 | 16.8523 | 9.7161 | 2.0917 |