Title: | DPR1_high_22 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319378 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Curti, Mariano |
Formula: | C63H79N9O13 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3917.23063565 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3917.2306357 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2800 | -5.3212 | 3.2131 | 7.5470 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-462.4190 | -491.0868 | -539.1926 | 7.3991 | 2.2617 | -35.0429 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|