GENERAL INFO
| Title: | acid_m06sp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19950 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Besora, Maria |
| Formula: | C7H6O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -420.552201592 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -420.5522016 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3991 | -1.3708 | -0.0007 | 1.9587 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.8308 | -49.3113 | -53.0446 | -5.2653 | -0.0015 | 0.0039 |
Report data
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