GENERAL INFO
| Title: | SP_pm4Cb2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67437 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C4H17O4 |
| Calculation type: | Single point Structure |
| Method(s): | nosymm b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -463.551623688 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -463.5516237 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9180 | -1.8096 | -0.7171 | 2.1521 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.9900 | -25.9579 | -34.1972 | -6.0880 | 4.1277 | 0.8741 |
Report data
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