GENERAL INFO
| Title: | /mechanism_and_profile/other BaseH_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53415 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C8H20N |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -371.680897453 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -371.6808975 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.0799 | 11.8266 | 40.0169 | 42.9281 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.2029 | -20.5701 | 282.3005 | 25.0487 | 81.1942 | 99.3259 |
Report data
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