GENERAL INFO
| Title: | //gas_molsimps Fe_oct_desorbed_2_//gas_molsimps/Fe_oct_desorbed_2_ OH//gas_molsimps/Fe_oct_desorbed_2_/OH HS Fe_oct_desorbed_2_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195711 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20FeN5O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1890.62757160 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1890.6275716 | Eh |
Spin
S^2
S**2 before annihilation = 8.7631Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2022 | 2.8425 | 11.8738 | 12.4063 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.1314 | -227.7782 | -249.7109 | 5.2585 | -2.9363 | 46.2619 |
Report data
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