GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/05_MESITYL _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320426 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C56H46 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2159.46636511 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2159.4663651 | Eh |
Spin
S^2
S**2 before annihilation = 1.0925Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0585 | 0.0000 | 0.0000 | 0.0585 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -295.1650 | -294.2968 | -316.5340 | 0.0000 | 0.0000 | -10.1981 |
Report data
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