GENERAL INFO
| Title: | /reac_prod_actspec_cyc/sp fs7 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3443 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | FS7 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2887.49577628 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2887.4957763 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1757 | -6.0271 | 0.5618 | 6.0558 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -120.2954 | -119.0027 | -102.4402 | -4.5144 | -2.1144 | -0.5390 |
Report data
This HTML file
