GENERAL INFO
| Title: | IMes+MeO2CCHN2_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323337 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C24H28N4O2 |
| 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: | -1299.74185114 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1299.7418511 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9951 | 0.0978 | 2.5287 | 2.7192 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.9065 | -161.8505 | -171.8840 | -7.8865 | -2.9585 | 6.0220 |
Report data
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