GENERAL INFO
| Title: | i1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192955 |
| 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 |
|---|---|---|---|
| -7.1836 | -1.9089 | -1.3277 | 7.5505 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -243.1028 | -245.0818 | -246.3068 | 9.0677 | 2.3964 | -14.9684 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1396 | -1.7067 | -3.0072 | 4.6705 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -229.6205 | -228.2860 | -242.0998 | 19.6426 | -12.0880 | 4.4879 |
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