GENERAL INFO
| Title: | RRMnpdp-TS18a |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3678 |
| 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: | -2913.51331123 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2913.5133112 | Eh |
Spin
S^2
S**2 before annihilation = 2.7937Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.1373 | -1.8095 | -3.7109 | 16.6571 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.0689 | -169.4356 | -201.3689 | 5.8985 | -12.1820 | 8.7144 |
Report data
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