GENERAL INFO
| Title: | TS7-8_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97642 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2991.55815981 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2991.5581598 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.4194 | -5.0155 | 3.1269 | 17.4507 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -362.8133 | -320.7817 | -312.8467 | -21.8844 | 3.7413 | -6.7534 |
Report data
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