GENERAL INFO
| Title: | i82 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193023 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Galvao, Tiago |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3474 | -0.2502 | -5.0353 | 5.0534 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -283.9404 | -241.2762 | -252.2434 | 26.7670 | -2.1590 | 0.1669 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0002 | -0.0004 | -5.1338 | 5.1338 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -284.8724 | -241.0129 | -251.3929 | 26.9954 | 0.0008 | -0.0037 |
Report data
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