GENERAL INFO
| Title: | /organics/PhNMe2 PhNMe2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478162 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C8H11N |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -366.221802200 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -366.2218022 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2288 | -1.6540 | -0.0022 | 2.0605 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.6801 | -52.0609 | -55.4207 | -4.7047 | 3.6330 | 2.7068 |
Report data
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