GENERAL INFO
| Title: | /TS/1Fe/ts_search 1Fe_O_othersite_ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194594 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C14H25FeN4O2 |
| Calculation type: | Geometry optimization TS |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1041.15389242 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.8186Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6516 | 2.6153 | 5.7678 | 7.3104 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.2316 | -95.5547 | -105.7736 | -1.6183 | 2.5222 | 6.4774 |
Report data
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