Title: | /functional_selection/energy_calc s1_energy_b3lyp_3f |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311932 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Mayer, Péter |
Formula: | C30H19NO2 |
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: | -1360.21598317 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1360.2159832 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.4290 | 1.7347 | -0.0094 | 7.6288 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-233.6596 | -169.0238 | -187.4000 | -9.0176 | 1.7339 | -4.0644 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|