GENERAL INFO
| Title: | SP_tsc120cn_3c |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92643 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C121N |
| 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 | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4664.77231104 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4664.772311 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9381 | 8.1104 | -0.3332 | 8.3454 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -800.5535 | -769.9481 | -721.9854 | -25.0823 | 7.5595 | 7.2044 |
Report data
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