GENERAL INFO
| Title: | SP_tsc60cn_ksalt_attack2_nrs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92825 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C121NK |
| 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 | UFF |
| Solvent | C60 |
| Eps= 4.080000 | |
| Eps(inf)= 3.830000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5264.65407589 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5264.6540759 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7032 | -11.3462 | 4.0203 | 12.3372 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -758.4453 | -649.5962 | -719.7662 | -2.1395 | 3.2316 | -21.3381 |
Report data
This HTML file
