GENERAL INFO
| Title: | /triplet_state Bach_iPr_TA_TS1_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216584 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Guo, Wentao |
| Formula: | C20H25BrO10Rh2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4320.00698190 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4320.0069819 | Eh |
Spin
S^2
S**2 before annihilation = 2.0355Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4249 | 0.4464 | 4.7306 | 4.9607 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -239.0161 | -202.5994 | -220.7235 | -4.9484 | 12.2711 | 0.6315 |
Report data
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