Title: | DPR2_low_25 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319345 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Curti, Mariano |
Formula: | C59H71N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3459.33775729 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3459.3377573 | Eh |
X | Y | Z | Total |
---|---|---|---|
-25.0529 | 2.0730 | -6.0454 | 25.8553 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-484.8388 | -398.9857 | -409.6930 | 41.8550 | -14.0533 | 18.5077 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|