GENERAL INFO
| Title: | /Rh/Va MM3-18-cis-distal-TS-LESS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27392 |
| 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 |
|---|---|---|---|
| 9.0773 | -7.2287 | -6.2644 | 13.1869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -260.6612 | -273.8292 | -262.7883 | -7.8765 | -11.4598 | 10.7143 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.0857 | -7.8784 | -6.5558 | 11.4417 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.1987 | -261.3243 | -260.7157 | -9.8545 | -7.2918 | 15.6437 |
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