GENERAL INFO
| Title: | IMesSe+MeO2CCHN2_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323321 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C24H28N4O2Se |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3701.68912004 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3701.68912 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4727 | -5.9916 | 1.6279 | 6.3811 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.7639 | -183.7318 | -188.6091 | -9.6035 | -11.0383 | 10.4361 |
Report data
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