Title: | //gas_molsimps Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ OH//gas_molsimps/Mn_oct_desorbed_5_/OH HS Mn_oct_desorbed_5_OH_HSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195663 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H19MnN4O5 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1701.49660818 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1701.4966082 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4195 | -4.0560 | 12.2095 | 13.3123 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.7866 | -261.5704 | -198.5772 | 4.0070 | -6.0707 | 2.3036 |