GENERAL INFO
| Title: | /B3LYPD3_calculations TS-c6-O2-S-H-c6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9894 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 28 H 24 O 4 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
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: | -1850.99515630 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1850.9951563 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.3298 | -14.2632 | 27.3369 | 35.8710 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -297.2177 | -261.0683 | -334.6357 | 51.1383 | -107.2627 | 74.4716 |
Report data
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