GENERAL INFO
| Title: | /Benchmarking_for_Open_System 4a(-)_open_tpss_II |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251396 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Luthra, Mahika |
| Formula: | C35H39MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSTPSS - 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: | -2954.24034923 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2954.2403492 | Eh |
Spin
S^2
S**2 before annihilation = 0.7557Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5897 | 10.1096 | -1.6243 | 10.2562 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -271.2811 | -292.9003 | -272.8499 | -0.1590 | 0.3842 | 0.1760 |
Report data
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