GENERAL INFO
| Title: | /fluronapthalene/sp/5F_isomer_59 5F_isomer_59 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/491016 |
| 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: | -881.509836511 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -881.5098365 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5378 | 1.1452 | -0.0000 | 1.2652 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.3447 | -84.2823 | -80.6309 | -7.0217 | -0.0000 | -0.0000 |
Report data
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