GENERAL INFO
| Title: | Ground-State |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2730 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Masip, Albert |
| Formula: | C240 |
| Calculation type: | Single point Structure |
| Method(s): | UPBEPBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | EthylEthanoate |
| Eps= 5.986700 | |
| Eps(inf)= 1.883207 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -9128.49467977 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -9128.4946798 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0407 | -0.0573 | 0.2159 | 0.2270 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1317.3921 | -1344.5273 | -1295.1025 | -0.5351 | 19.8209 | 25.8725 |
Report data
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