GENERAL INFO
| Title: | //gas_molsimps Fe_31a_9_//gas_molsimps/Fe_31a_9_ OOH//gas_molsimps/Fe_31a_9_/OOH HS Fe_31a_9_OOH_HS-continuegas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195749 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20FeN5O4 |
| 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: | -1700.95553369 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1700.9555337 | Eh |
Spin
S^2
S**2 before annihilation = 8.7708Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.1673 | 5.5796 | 10.1600 | 13.6282 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.1261 | -213.8674 | -207.6262 | -13.9798 | -0.2264 | -5.9279 |
Report data
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