Title: | DPR3_high_7 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319253 |
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: | -2692.75294606 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2692.7529461 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.2846 | 0.8853 | 8.2365 | 13.2059 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-297.5207 | -414.8726 | -409.8732 | 5.5102 | -38.7401 | -9.0545 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|