GENERAL INFO
| Title: | i102 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193003 |
| 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 |
|---|---|---|---|
| -0.1044 | -0.0566 | -0.0866 | 0.1470 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.1700 | -54.1800 | -51.1905 | -2.5231 | -0.0327 | 0.1092 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0053 | -0.0021 | -0.4771 | 0.4771 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -40.5221 | -54.5599 | -51.5114 | -5.1769 | -0.0004 | 0.0009 |
Report data
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