Title: | DPR3_low_21 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319279 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Curti, Mariano |
Formula: | C39H63N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2692.79960887 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2692.7996089 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.7944 | -1.2186 | 0.4221 | 6.9157 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-380.4149 | -348.2599 | -305.0273 | 16.4979 | -1.3359 | 1.9179 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|