GENERAL INFO
| Title: | THF_sp2_ts_pdpph32_c_trans |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21270 |
| 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 |
|---|---|---|---|
| 0.2943 | 5.8577 | 3.2761 | 6.7181 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -262.9736 | -299.7877 | -277.9096 | -2.3719 | -3.7664 | -10.7611 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2943 | 5.8577 | 3.2761 | 6.7181 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -262.9737 | -299.7877 | -277.9096 | -2.3719 | -3.7664 | -10.7611 |
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