Title: | DPR4_high_13 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319176 |
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: | -3316.63291794 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3316.6329179 | Eh |
X | Y | Z | Total |
---|---|---|---|
-18.3966 | -4.5049 | 1.1142 | 18.9729 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-421.8273 | -472.2437 | -402.8559 | -9.9324 | 5.2981 | 21.3849 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|