GENERAL INFO
| Title: | //gas_molsimps Fe_41a_2_//gas_molsimps/Fe_41a_2_ OH//gas_molsimps/Fe_41a_2_/OH LS Fe_41a_2_OH_LS-cartesiangas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195714 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20FeN5O |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1589.74495445 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1589.7449545 | Eh |
Spin
S^2
S**2 before annihilation = 0.8161Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4793 | -2.9877 | -0.7431 | 7.1736 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -198.2596 | -186.5382 | -192.4491 | 11.7065 | 2.8531 | 0.7769 |
Report data
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