GENERAL INFO
| Title: | /B3LYPD3_calculations TS-c6-c7 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9903 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 34 H 27 O 2 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1930.76186996 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1930.76187 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3983 | -1.2550 | 9.9230 | 10.9264 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -259.5370 | -220.9291 | -259.4635 | 18.4800 | -66.6125 | 15.0324 |
Report data
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