GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/05_MESITYL _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320446 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C56H38Cl8 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5835.13539967 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5835.1353997 | Eh |
Spin
S^2
S**2 before annihilation = 0.9793Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0590 | 0.0000 | 0.0000 | 0.0590 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -398.5567 | -363.9592 | -425.0900 | 0.0000 | 0.0000 | -8.1881 |
Report data
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