Title: | DPR2_low_26 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319344 |
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: | -3459.32440708 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3459.3244071 | Eh |
X | Y | Z | Total |
---|---|---|---|
25.6309 | -0.6303 | -5.3159 | 26.1840 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-484.4874 | -391.4866 | -415.6744 | 49.4008 | 20.2430 | -12.0376 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|