Title: | DPR3_low_22 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319278 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Curti, Mariano |
Formula: | C39H63N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2692.81482879 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2692.8148288 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.6403 | 2.8877 | 1.4494 | 8.2954 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-372.5668 | -332.4349 | -330.8975 | 4.9808 | -0.4733 | -1.3122 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|