GENERAL INFO
| Title: | B-TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195238 |
| 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 |
|---|---|---|---|
| 4.2285 | -0.5692 | 7.0782 | 8.2647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.3313 | -168.5994 | -203.4333 | -12.5656 | 5.7359 | 8.7170 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2285 | -0.5692 | 7.0782 | 8.2647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.3313 | -168.5994 | -203.4333 | -12.5656 | 5.7360 | 8.7170 |
Report data
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