GENERAL INFO
| Title: | SSMnpdp-TS18a |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3675 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Besalú-Sala, Pau |
| Formula: | C30H39MnN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2913.50667869 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2913.5066787 | Eh |
Spin
S^2
S**2 before annihilation = 2.8034Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.0361 | -1.7321 | -2.6892 | 15.3726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.3933 | -181.0649 | -198.3915 | -0.0711 | 1.1356 | -8.8299 |
Report data
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