GENERAL INFO
| Title: | C6F5Cl_D_abs |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3654 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Iglesias-Reguant, Alex |
| Formula: | C26H17BClF6N5O2 |
| 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: | -2507.49116240 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2507.4911624 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4972 | -0.0525 | -2.3387 | 7.8537 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -178.9440 | -211.4005 | -245.5012 | 23.7004 | -11.6374 | 3.3328 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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