Title: | DPR4_low_32 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319198 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Curti, Mariano |
Formula: | C55H87N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3316.63386885 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3316.6338689 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2382 | -1.6913 | 0.3497 | 2.1251 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-480.8704 | -429.1870 | -420.7001 | -15.3491 | 19.3322 | -0.2074 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|