GENERAL INFO
| Title: | /M06_calculations bh_int2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9843 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C16H10 |
| 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: | -615.295723485 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -615.2957235 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0009 | -0.0003 | 0.0009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.3388 | -79.6658 | -100.3413 | 0.0033 | 0.0143 | -0.0212 |
Report data
This HTML file
