GENERAL INFO
| Title: | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_3 _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320505 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C44H20Cl8N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5476.86832711 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5476.8683271 | Eh |
Spin
S^2
S**2 before annihilation = 2.1809Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0049 | -0.0010 | 0.0458 | 0.0461 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -300.7185 | -307.6932 | -370.6231 | -22.3873 | 0.5307 | 0.3261 |
Report data
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