GENERAL INFO
| Title: | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe_VDE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319879 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Kawa, Sebastian |
| Formula: | C34H48N2O25V6 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8976.40972942 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8976.4097294 | Eh |
Spin
S^2
S**2 before annihilation = 0.7602Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0018 | -0.0008 | -0.0024 | 0.0031 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -561.6887 | -497.6962 | -495.0290 | 30.8146 | 18.4469 | -1.9862 |
Report data
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