GENERAL INFO
| Title: | /triplet_state Bach_iPr_CA_TS1_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216586 |
| 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: | -4319.99026135 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4319.9902614 | Eh |
Spin
S^2
S**2 before annihilation = 2.0112Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9139 | -0.4615 | 5.0160 | 5.8193 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -236.7498 | -205.9916 | -219.0186 | -4.7446 | 11.9370 | 2.5644 |
Report data
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