GENERAL INFO
| Title: | /Benchmarking_for_Open_System 4a(-)_open_tpssh_II |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251395 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Luthra, Mahika |
| Formula: | C35H39MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
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: | -2953.98725802 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2953.987258 | Eh |
Spin
S^2
S**2 before annihilation = 0.7599Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5106 | 9.9117 | -1.8787 | 10.1011 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -270.4594 | -291.8348 | -271.5963 | -0.1785 | 0.3980 | 0.4802 |
Report data
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