GENERAL INFO
| Title: | /fluronapthalene/sp/2F_isomer_9 2F_isomer_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490983 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C10H6F2 |
| 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: | -583.918718843 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -583.9187188 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1448 | 2.1446 | 0.0000 | 2.4310 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.7818 | -64.1036 | -70.6010 | -1.3486 | -0.0000 | -0.0000 |
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