GENERAL INFO
| Title: | RRMnpdp-TS18b |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3677 |
| 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: | -2913.50582817 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2913.5058282 | Eh |
Spin
S^2
S**2 before annihilation = 2.7923Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 23.7322 | 4.9922 | -7.5955 | 25.4132 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -213.4237 | -144.9106 | -209.3968 | -12.8318 | 24.4516 | 11.6307 |
Report data
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