Title: | cyanidin-tddft |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321940 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Nieto Faza, Olalla |
Formula: | C15H11O6 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1029.34764036 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1029.3476404 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.8154 | 6.0170 | 0.1879 | 9.8651 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-27.3730 | -88.8724 | -121.6519 | -7.7221 | -1.7936 | 0.7749 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|