GENERAL INFO
| Title: | PhIO_trimer_H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20574 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 18 H 17 I 3 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1030.70474794 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1030.7047479 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6539 | -4.8559 | -0.6986 | 4.9492 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.9869 | -142.3287 | -208.4594 | 7.5947 | 3.5700 | 14.3556 |
Report data
This HTML file
