GENERAL INFO
| Title: | //gas_molsimps Fe_31a_11//gas_molsimps/Fe_31a_11 VAC//gas_molsimps/Fe_31a_11/VAC HS Fe_31a_11_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195775 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20FeN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1533.99772863 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1533.9977286 | Eh |
Spin
S^2
S**2 before annihilation = 6.0114Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.5202 | -5.0684 | 4.1495 | 9.9730 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.8597 | -211.2771 | -182.2776 | -7.3584 | -1.4790 | 5.3031 |
Report data
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