GENERAL INFO
| Title: | /fluronapthalene/sp/3F_isomer_22 3F_isomer_22 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490938 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C10H5F3 |
| 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: | -683.114374504 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -683.1143745 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6309 | -1.1688 | 0.0000 | 1.3282 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.2560 | -64.1310 | -73.9133 | -5.7334 | -0.0000 | 0.0000 |
Report data
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