GENERAL INFO
| Title: | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_3 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320549 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C46H22Cl8 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5444.79856931 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5444.7985693 | Eh |
Spin
S^2
S**2 before annihilation = 1.5978Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0046 | -0.0004 | -0.0014 | 0.0048 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -312.3276 | -306.9788 | -375.5677 | -0.0021 | 0.3106 | 0.4798 |
Report data
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