GENERAL INFO
| Title: | /M06_calculations bh_TS_c7_c9 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9847 |
| 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): | RM06 |
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: | -1929.52685067 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1929.5268507 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9367 | -3.5574 | 7.1655 | 9.4006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -188.8040 | -227.0399 | -248.3952 | 5.5801 | -9.0301 | 23.0127 |
Report data
This HTML file
