Title: | DPR2_low_2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319368 |
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: | -3459.33845211 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3459.3384521 | Eh |
X | Y | Z | Total |
---|---|---|---|
-24.6174 | 1.2328 | -6.3801 | 25.4606 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-485.9407 | -392.3234 | -411.5661 | 46.3926 | -19.5387 | 17.0737 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|