GENERAL INFO
| Title: | /NMR_IR/NMR/B3LYP/OH/Glycidol/NMR NMR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8410 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 3 H 6 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -268.435383606 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -268.4353836 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2173 | -0.8353 | 1.0787 | 1.8284 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -27.3799 | -42.7437 | -21.6983 | 8.8501 | 12.0878 | 7.0375 |
Report data
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