GENERAL INFO
| Title: | /Rh/FreeCopes/TS_3s__3s MM2-64-cisdivinylM4Cp-to-Me4CHD_TS_optfreq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27367 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Armengol i Relats, Helena |
| 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 |
|---|---|---|---|
| -2.3084 | 0.3866 | 1.4903 | 2.7747 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.9549 | -100.6244 | -110.8652 | -1.3938 | 3.0175 | -3.0124 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3084 | 0.3866 | 1.4903 | 2.7747 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.9549 | -100.6244 | -110.8652 | -1.3938 | 3.0175 | -3.0123 |
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