GENERAL INFO
| Title: | C6F5Br_D_abs |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3651 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Iglesias-Reguant, Alex |
| Formula: | C26H17BBrF6N5O2 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2464.66539231 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2464.6653923 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.0399 | 0.9310 | -2.2176 | 9.3544 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -212.4831 | -202.3174 | -251.2437 | 27.9680 | -11.6519 | 4.6297 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
