GENERAL INFO
| Title: | SSMnpdp-RC |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3676 |
| 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: | -2913.52673541 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2913.5267354 | Eh |
Spin
S^2
S**2 before annihilation = 2.6600Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.6037 | -4.0511 | -0.8735 | 18.0850 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.4553 | -149.7561 | -231.1560 | -20.3852 | -18.5227 | -3.3710 |
Report data
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