GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_20//gas_molsimps/Fe_3a1_20 OH//gas_molsimps/Fe_3a1_20/OH HS Fe_3a1_20_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195732 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21FeN5O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1702.49535937 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1702.4953594 | Eh |
Spin
S^2
S**2 before annihilation = 8.7598Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0962 | 9.3809 | -3.5354 | 10.4922 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.8600 | -152.9776 | -202.2539 | 3.1146 | -1.6219 | 11.1864 |
Report data
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