GENERAL INFO
| Title: | BTM-Ac |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8767 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 19 H 19 N 2 O 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1318.11952520 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1318.1195252 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0987 | -6.0852 | -3.8345 | 7.4925 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.5125 | -123.0417 | -131.1487 | -4.5154 | -11.4174 | 5.0316 |
Report data
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