Title: | 55-dibromoindigo-tddft |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321952 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Nieto Faza, Olalla |
Formula: | C16H8Br2N2O2 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C2H | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -6022.95485811 | Eh |
Energy | Value | Units |
---|---|---|
HF | -6022.9548581 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | 0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-150.1385 | -160.6433 | -153.9915 | -25.7660 | -0.0000 | -0.0000 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|