GENERAL INFO
| Title: | i35 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192998 |
| 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 |
|---|---|---|---|
| -0.1988 | -0.0529 | -0.1107 | 0.2336 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.2375 | -147.1604 | -149.0009 | -44.0145 | -2.5415 | 1.2837 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0054 | 0.0007 | -0.2113 | 0.2114 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.3219 | -143.7554 | -149.1668 | -47.8175 | -0.1120 | 0.0335 |
Report data
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