Title: | delphinidin-tddft |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321939 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Nieto Faza, Olalla |
Formula: | C16H13O7 |
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: | -1143.87454643 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1143.8745464 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.7122 | -6.9567 | 0.0786 | 10.3865 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-13.6111 | -102.1800 | -133.0797 | -2.1810 | 1.0692 | 0.5876 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|