GENERAL INFO
| Title: | /PaperStructures/Solvation/b3lyp/vacuum TS2NW |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23378 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C15H30N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -849.966430519 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -849.9664305 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7930 | -2.4902 | 4.2091 | 4.9544 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.5122 | -127.0269 | -130.4693 | 9.6151 | -12.0365 | 19.5598 |
Report data
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