Title: | DPR3_low_23 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319277 |
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: | -2692.80289689 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2692.8028969 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.5811 | 4.5284 | 3.8653 | 9.6395 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-383.4585 | -362.0663 | -331.1693 | -15.4960 | 11.3459 | 8.0814 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|