GENERAL INFO
| Title: | TS8-9_bp86 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97646 |
| 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: | -2993.13885972 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2993.1388597 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.8434 | -1.3668 | 1.9172 | 17.0072 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -374.1234 | -321.2722 | -302.7225 | 10.5019 | -2.6342 | 4.1749 |
Report data
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