Title: | DPR3_high_14 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319246 |
Program: | Gaussian 16 ES64L-G16RevC.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: | -2692.78848466 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2692.7884847 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.7128 | -2.0157 | 3.7278 | 6.3380 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-275.3835 | -290.2909 | -335.0241 | -17.1010 | 29.1754 | 7.2405 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|