Title: | /functional_selection/energy_calc s1_energy_b3lyp_3j |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311930 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Mayer, Péter |
Formula: | C38H24 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1462.94758904 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1462.947589 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2177 | -0.2833 | 0.0364 | 1.2508 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-196.0262 | -196.5308 | -223.0397 | 2.9247 | -0.7227 | 3.9520 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|