GENERAL INFO
| Title: | /PaperStructures/Solvation/b3lyp/vacuum Benzaldehyde |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23386 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C7H6O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -345.706974382 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -345.7069744 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9762 | 1.6991 | -0.0007 | 3.4271 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.8711 | -41.3595 | -48.9076 | -6.5678 | 0.0055 | -0.0046 |
Report data
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