GENERAL INFO
| Title: | /triplet_state Bach_iPr_CT_TS1_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216583 |
| 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: | -4320.02061864 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4320.0206186 | Eh |
Spin
S^2
S**2 before annihilation = 2.0508Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0689 | -1.4309 | -1.7375 | 2.4917 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -232.6550 | -208.6844 | -222.8413 | 7.0253 | 9.3475 | -10.3754 |
Report data
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