Title: | DPR4_low_7 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319223 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Curti, Mariano |
Formula: | C55H87N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3316.65078957 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3316.6507896 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5178 | 1.6103 | 3.2176 | 3.9051 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-478.8079 | -420.6900 | -425.2363 | 9.6853 | -16.8850 | -2.1239 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|