GENERAL INFO
| Title: | /fluronapthalene/sp/5F_isomer_53 5F_isomer_53 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/491011 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C10H3F5 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -881.497711500 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -881.4977115 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3185 | 1.9735 | 0.0000 | 3.0447 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.3934 | -85.3440 | -80.6494 | -5.4661 | 0.0000 | -0.0000 |
Report data
This HTML file
