GENERAL INFO
| Title: | //gas_molsimps Fe_31a_23//gas_molsimps/Fe_31a_23 VAC//gas_molsimps/Fe_31a_23/VAC HS Fe_31a_23_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195760 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H19FeN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1457.01044053 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1457.0104405 | Eh |
Spin
S^2
S**2 before annihilation = 6.0146Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3253 | 10.1827 | 5.2193 | 11.4470 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.3995 | -171.8084 | -158.4830 | -11.3830 | -2.7184 | -19.1362 |
Report data
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