GENERAL INFO
| Title: | /clnanographene/c54h18/sp/Cl1_c54h18 Cl1_c54h18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490696 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C54H18Cl |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C2V | NOp | 4 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2527.21289262 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2527.2128926 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -0.0000 | -10.0770 | 10.0770 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -314.2964 | -314.2955 | -371.5391 | 0.0000 | -0.0000 | 0.0000 |
Report data
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