GENERAL INFO
| Title: | H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20572 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | H 2 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -76.4290007072 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -76.4290007 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4088 | 1.9971 | 0.0000 | 2.4440 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.9839 | -7.5889 | -7.7827 | -1.6216 | -0.0250 | -0.0354 |
Report data
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