GENERAL INFO
| Title: | DPR2_high_23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319307 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Curti, Mariano |
| Formula: | C59H71N9O9 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3459.30112383 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3459.3011238 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.2572 | -4.1576 | -4.5628 | 15.5362 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -357.2497 | -389.3942 | -415.9292 | -84.0451 | 65.0104 | 56.0956 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
