GENERAL INFO
| Title: | /fluronapthalene/sp/3F_isomer_19 3F_isomer_19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/491045 |
| 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: | -683.120823067 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -683.1208231 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2182 | 0.3300 | 0.0000 | 0.3956 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.2924 | -69.5938 | -73.9502 | 1.2123 | 0.0000 | -0.0000 |
Report data
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