GENERAL INFO
| Title: | C6F5I_D_abs |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3648 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Iglesias-Reguant, Alex |
| Formula: | C26H17BF6IN5O2 |
| 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: | -2342.37484654 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2342.3748465 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.1899 | -0.3609 | -2.2132 | 11.4124 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -222.3544 | -214.7777 | -260.4051 | 30.0880 | 13.3918 | -4.6459 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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