GENERAL INFO
| Title: | hexanoic-MnIV_oxyl_S0 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3696 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C26H37MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2609.27261770 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.2726177 | Eh |
Spin
S^2
S**2 before annihilation = 0.5556Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.8683 | -0.0992 | 4.4773 | 16.4881 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.1356 | -118.3614 | -182.0207 | 14.7949 | 15.1525 | 1.4412 |
Report data
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