Title: | DPR3_low_34 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319266 |
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: | -2692.80973324 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2692.8097332 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.7250 | 2.2424 | -1.4214 | 9.1200 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-387.3070 | -353.3005 | -310.4009 | 1.9062 | 6.4794 | -4.1121 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|