GENERAL INFO
| Title: | XeTlF2-triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472979 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Castro, Abril C. |
| Formula: | F2TlXe |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C2V | NOp | 4 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -698.364591353 | Eh |
| alpha-alpha | T2 = | 0.4696590762e-01 | E2 = | -0.2469716084e+00 |
| alpha-beta | T2 = | 0.2112604081e+00 | E2 = | -0.9695601892e+00 |
| beta-beta | T2 = | 0.5184392685e-01 | E2 = | -0.2359313731e+00 |
| ANorm | 0.1144582999e+01 | |||
| E2 | -0.1452463171e+01 | |||
| EUMP2 | -0.69981705452346e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -698.3645914 | Eh |
| MP2 | -699.8170545 | Eh |
| MP3 | -699.7282047 | Eh |
| MP4D | -699.7608224 | Eh |
| MP4DQ | -699.7479765 | Eh |
| PUHF | -698.3746267 | Eh |
| PMP2-0 | -699.8230785 | Eh |
| PMP3-0 | -699.7310218 | Eh |
| MP4SDQ | -699.7637203 | Eh |
| CCSD | -699.7598117 | Eh |
| CCSD(T) | -699.7946418 | Eh |
Spin
S^2
S**2 before annihilation = 2.0428Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -0.0000 | 0.8127 | 0.8127 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.0808 | -58.5933 | -31.4269 | -0.0000 | 0.0000 | 0.0000 |
Report data
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