GENERAL INFO
| Title: | rS2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 9 |
| Calculation type: | Single point Structure |
| Method(s): | UB97D |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Heptane |
| Eps= 1.911300 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -157.661311439 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -157.6613114 | Eh |
Spin
S^2
S**2 before annihilation = 0.7541Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0771 | -0.6895 | -0.0170 | 0.6940 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -26.8597 | -29.4272 | -27.4005 | 0.0332 | -0.1050 | -1.0492 |
Report data
This HTML file
