Title: | DPR2_high_28 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319302 |
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: | -3459.29555901 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3459.295559 | Eh |
X | Y | Z | Total |
---|---|---|---|
-13.9691 | -0.4350 | -5.8355 | 15.1453 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-348.3658 | -407.4241 | -421.0559 | -62.7971 | -26.5906 | -3.4099 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|