Title: | /Benchmarking_for_Open_System 4a_open_tpssh_II |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251400 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Luthra, Mahika |
Formula: | C35H39MnN4O3 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2953.89458989 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2953.8945899 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0420 | 12.8690 | -2.6308 | 13.1352 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-227.5534 | -235.6680 | -259.8610 | -0.2206 | 1.1769 | -4.1807 |