GENERAL INFO
| Title: | pme2h_NMR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110038 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C2H7P |
| Calculation type: | Single point Structure |
| Method(s): | nmr pbe1pbe - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -421.565525472 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -421.5655255 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0007 | -1.6005 | 0.8669 | 1.8202 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -26.0696 | -29.6674 | -28.7467 | 0.0019 | -0.0014 | 1.9008 |
Report data
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