GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ OH//gas_molsimps/Fe_3a1_1_/OH LS Fe_3a1_1_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195735 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24FeN7O |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1777.39566100 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1777.395661 | Eh |
Spin
S^2
S**2 before annihilation = 0.7770Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9366 | 1.6075 | 5.4804 | 6.0307 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.9426 | -139.2483 | -161.2395 | -3.9096 | 5.7043 | -1.5460 |
Report data
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