GENERAL INFO
| Title: | /fluronapthalene/sp/4F_isomer_44 4F_isomer_44 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/491003 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C10H4F4 |
| 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: | -782.315042002 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -782.315042 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4585 | 1.6278 | 0.0000 | 1.6911 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.9850 | -78.6149 | -77.2589 | -0.4626 | 0.0000 | 0.0000 |
Report data
This HTML file
