Title: | DPR2_high_24 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319306 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Curti, Mariano |
Formula: | C59H71N9O9 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3459.28764745 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3459.2876475 | Eh |
X | Y | Z | Total |
---|---|---|---|
27.8177 | 1.0633 | 1.7350 | 27.8920 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-459.0467 | -474.4278 | -450.1535 | -53.3383 | 68.1768 | -10.0664 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|