GENERAL INFO
| Title: | /M06_calculations bh_TS_3_OAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9850 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 25 H 26 O 4 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1736.97024286 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1736.9702429 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1850 | -13.6080 | 5.4639 | 14.7117 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.3001 | -243.3504 | -204.2726 | 23.4756 | -7.7380 | 6.6901 |
Report data
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