GENERAL INFO
| Title: | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06_VDE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319089 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Kawa, Sebastian |
| Formula: | C10H18O19V6 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7485.83091070 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7485.8309107 | Eh |
Spin
S^2
S**2 before annihilation = 0.8736Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0022 | -0.0068 | 0.0054 | 0.0089 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -261.9709 | -305.5572 | -305.5608 | -0.0043 | 0.0032 | -0.0012 |
Report data
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