GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/04_CN _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320442 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C40H16Cl8N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5322.15485341 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5322.1548534 | Eh |
Spin
S^2
S**2 before annihilation = 1.0719Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -264.5469 | -319.8787 | -346.5395 | 0.0000 | 0.0000 | -8.3963 |
Report data
This HTML file
