GENERAL INFO
| Title: | TS_IMesSe+MeO2CCHN2_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323319 |
| 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: | -3701.60650433 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3701.6065043 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1354 | -4.8791 | 1.1111 | 5.0059 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.2996 | -198.4771 | -182.2589 | -3.5793 | -5.3158 | 6.6331 |
Report data
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