GENERAL INFO
| Title: | IMesNNCHCO2Me_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323331 |
| 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: | -1299.79436073 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1299.7943607 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1583 | 2.2414 | 1.9280 | 2.9607 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -154.4948 | -159.9164 | -176.1109 | -2.0996 | 0.8266 | 4.3532 |
Report data
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