GENERAL INFO
| Title: | i50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192983 |
| 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 |
|---|---|---|---|
| -0.4543 | -0.4429 | 0.0477 | 0.6363 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.1007 | -125.8995 | -117.1597 | -16.5925 | -1.4230 | -0.3523 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0005 | -0.0007 | -0.6706 | 0.6706 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.9181 | -125.5837 | -118.0104 | -16.7453 | -0.0036 | 0.0006 |
Report data
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