GENERAL INFO
| Title: | KIE_RC_S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3685 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Besalú-Sala, Pau |
| Formula: | C50H87F6MnN4O5Si2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4883.54052956 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4883.5405296 | Eh |
Spin
S^2
S**2 before annihilation = 2.7378Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.0632 | 2.6027 | 22.5924 | 23.5362 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -351.8097 | -385.6244 | -361.8518 | 28.5252 | 15.1824 | -9.4396 |
Report data
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