GENERAL INFO
| Title: | /SinglePoint Acetic_acid |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65895 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C2H4O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -229.187968851 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -229.1879689 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7154 | -1.5567 | 0.0001 | 1.7132 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.1979 | -28.3120 | -23.1512 | -2.2058 | 0.0000 | -0.0001 |
Report data
This HTML file
