Title: | DPR2_low_4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319366 |
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: | -3459.33601490 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3459.3360149 | Eh |
X | Y | Z | Total |
---|---|---|---|
-25.0315 | 1.0606 | -6.3537 | 25.8470 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-487.4033 | -390.3722 | -413.0270 | 42.4198 | -21.2885 | 15.9771 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|