GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ VAC//gas_molsimps/Fe_3a1_1_/VAC HS Fe_3a1_1_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195733 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23FeN7 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1701.56097305 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1701.560973 | Eh |
Spin
S^2
S**2 before annihilation = 6.0128Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1440 | 3.5027 | 0.7934 | 3.5943 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.1153 | -128.8792 | -138.8533 | -0.7221 | -2.9282 | -2.2333 |
Report data
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