Title: | DPR1_high_24 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319376 |
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: | -3917.21700934 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3917.2170093 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8327 | -3.2150 | 2.9557 | 4.4459 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-505.3947 | -524.4951 | -500.9804 | 19.3605 | -33.3725 | -12.0477 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|