GENERAL INFO
| Title: | _2_Stability |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1841 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Serapian, Stefano |
| Formula: | C 31 H 23 N 2 O 42 P 1 Sn 1 W 11 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5546.14718331 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5546.1471833 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.3394 | -2.2098 | -0.3196 | 11.5571 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -880.2965 | -896.2201 | -806.6223 | -21.1078 | 63.2952 | -49.4444 |
Report data
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