GENERAL INFO
| Title: | 8_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97620 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2991.51108169 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2991.5110817 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.5565 | -0.9675 | 1.6739 | 16.6690 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -377.4211 | -306.2342 | -312.8303 | 2.7561 | -9.1055 | 6.0310 |
Report data
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