GENERAL INFO
| Title: | TS7-8_bp86 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97639 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2993.14263016 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2993.1426302 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.0037 | -4.7989 | 2.9907 | 16.9732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -360.8910 | -320.0249 | -312.9999 | -21.6377 | 3.3021 | -5.8571 |
Report data
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