GENERAL INFO
| Title: | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06_VDE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319107 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Kawa, Sebastian |
| Formula: | C34H48N2O25V6 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8979.36619376 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8979.3661938 | Eh |
Spin
S^2
S**2 before annihilation = 0.7639Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4002 | -4.2037 | 0.4401 | 8.5222 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -623.7789 | -505.5882 | -499.4654 | 46.7044 | 48.2265 | -9.8194 |
Report data
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