GENERAL INFO
| Title: | Anti-4a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195260 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Kojasoy, Volga |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5304 | 6.2356 | 3.9853 | 7.5569 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -186.8512 | -173.9556 | -193.3642 | -0.0681 | -17.7492 | 2.6253 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5304 | 6.2356 | 3.9853 | 7.5570 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -186.8512 | -173.9556 | -193.3641 | -0.0682 | -17.7492 | 2.6253 |
Report data
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