GENERAL INFO
| Title: | /NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_3/NMR NMR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8480 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 4 H 8 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 |
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: | -307.742373390 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -307.7423734 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3089 | 0.4778 | 1.5855 | 1.6845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.1499 | -31.7017 | -21.2039 | 1.8429 | 7.9965 | 19.3420 |
Report data
This HTML file
