GENERAL INFO
| Title: | //gas_molsimps Fe_31a_4_//gas_molsimps/Fe_31a_4_ VAC//gas_molsimps/Fe_31a_4_/VAC HS Fe_31a_4_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195751 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C33H25FeN5 |
| 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: | -1669.55072152 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1669.5507215 | Eh |
Spin
S^2
S**2 before annihilation = 6.0096Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4261 | -1.8541 | 1.1819 | 2.6207 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.2286 | -146.2157 | -134.8491 | 16.6787 | -0.5977 | 6.9840 |
Report data
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