GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_29//gas_molsimps/Fe_3a1_29 OH//gas_molsimps/Fe_3a1_29/OH HS Fe_3a1_29_OH_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195720 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16FeN3O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1473.87273694 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1473.8727369 | Eh |
Spin
S^2
S**2 before annihilation = 8.7594Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0957 | 1.5038 | 0.1958 | 1.5195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.4327 | -165.3459 | -209.5803 | -9.1647 | 12.1618 | 10.2133 |
Report data
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