Title: | DPR4_low_4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319226 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Curti, Mariano |
Formula: | C55H87N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3316.64535386 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3316.6453539 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6730 | 2.8274 | 3.2253 | 5.6469 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-470.7712 | -414.9839 | -426.8370 | 5.1150 | -20.8753 | 2.1471 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|