Title: | DPR4_low_11 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319219 |
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: | -3316.63877068 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3316.6387707 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.3892 | -2.2845 | 0.8743 | 2.8130 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-483.0742 | -423.7324 | -417.0569 | -6.5525 | 23.5238 | -2.8027 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|