GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320370 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C36H14Cl8N4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5578.58300323 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5578.5830032 | Eh |
Spin
S^2
S**2 before annihilation = 1.1189Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0003 | -0.0003 | 0.0023 | 0.0023 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -264.7812 | -322.2416 | -352.6180 | 14.8305 | -0.5995 | -8.5051 |
Report data
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