GENERAL INFO
| Title: | /Benchmarking_for_Open_System 4a(-)_open_b3lyp_II |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251398 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Luthra, Mahika |
| Formula: | C35H39MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2953.87922769 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2953.8792277 | Eh |
Spin
S^2
S**2 before annihilation = 0.7611Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1723 | 9.5215 | -1.5895 | 9.6548 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -276.5738 | -293.8524 | -275.8622 | 1.0680 | 0.9286 | -0.3034 |
Report data
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