GENERAL INFO
| Title: | XeAlF2-triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472946 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Castro, Abril C. |
| Formula: | AlF2Xe |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -768.923950763 | Eh |
| alpha-alpha | T2 = | 0.3291384184e-01 | E2 = | -0.1746979723e+00 |
| alpha-beta | T2 = | 0.1415948041e+00 | E2 = | -0.7215733545e+00 |
| beta-beta | T2 = | 0.2945504891e-01 | E2 = | -0.1603536264e+00 |
| ANorm | 0.1097252794e+01 | |||
| E2 | -0.1056624953e+01 | |||
| EUMP2 | -0.76998057571585e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -768.9239508 | Eh |
| MP2 | -769.9805757 | Eh |
| MP3 | -769.9368979 | Eh |
| MP4D | -769.9571501 | Eh |
| MP4DQ | -769.9497305 | Eh |
| PUHF | -768.9267364 | Eh |
| PMP2-0 | -769.9820602 | Eh |
| PMP3-0 | -769.9375527 | Eh |
| MP4SDQ | -769.9581152 | Eh |
| CCSD | -769.9536554 | Eh |
| CCSD(T) | -769.9773944 | Eh |
Spin
S^2
S**2 before annihilation = 2.0114Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3133 | -1.6122 | -0.0003 | 1.6424 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.8929 | -47.0300 | -40.6582 | 7.6216 | 0.0003 | -0.0001 |
Report data
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