GENERAL INFO
| Title: | /clnanographene/c6h6/sp/test/Cl1_c6h6 Cl1_c6h6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490683 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C6H6Cl |
| 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: | -692.217346636 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -692.2173466 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3733 | 0.0000 | 0.0000 | 9.3733 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.8786 | -51.4152 | -51.4158 | -0.0000 | 0.0000 | -0.0000 |
Report data
This HTML file
