GENERAL INFO
| Title: | /clnanographene/c96h24/sp/Cl5_c96h24 Cl5_c96h24 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490703 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C96H24Cl |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4130.18925060 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4130.1892506 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.2440 | 0.0000 | -9.4933 | 12.5732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -577.0649 | -544.9097 | -603.2916 | 0.0001 | -36.8052 | 0.0001 |
Report data
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