GENERAL INFO
| Title: | SP_m3Ba |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67467 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C3H12O3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -347.335602685 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -347.3356027 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5746 | -0.3622 | -1.3809 | 1.5389 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.0175 | -39.8800 | -42.8018 | -1.4682 | -6.2926 | -1.5446 |
Report data
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