GENERAL INFO
| Title: | 7_wb97xd |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97615 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C28H40SbF6AuNP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2462.82590154 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2462.8259015 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.2248 | 1.0369 | 3.6857 | 16.6705 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -307.4164 | -261.0383 | -253.5353 | 4.0704 | 8.5520 | -1.7066 |
Report data
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