GENERAL INFO
| Title: | gas_sp2_ts_pdpme3_c_trans |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21284 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Besora, Maria |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1328 | -2.9358 | 0.0069 | 4.2934 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.3896 | -110.3382 | -102.6844 | -4.7710 | -0.0203 | -0.0136 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1328 | -2.9358 | 0.0069 | 4.2934 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.3896 | -110.3382 | -102.6844 | -4.7710 | -0.0203 | -0.0136 |
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