GENERAL INFO
| Title: | C2v_h2o |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248690 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | DeSnoo, William |
| Formula: | H2O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C2V | NOp | 4 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -76.3573455172 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -76.3573455 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -0.0000 | -1.9137 | 1.9137 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.9929 | -4.1007 | -6.0820 | 0.0000 | 0.0000 | 0.0000 |
Report data
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