GENERAL INFO
| Title: | Xe2InF2-triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472973 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Castro, Abril C. |
| Formula: | F2InXe2 |
| 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: | -1044.40621014 | Eh |
| alpha-alpha | T2 = | 0.5904079442e-01 | E2 = | -0.3149316146e+00 |
| alpha-beta | T2 = | 0.2588589144e+00 | E2 = | -0.1197643650e+01 |
| beta-beta | T2 = | 0.6769272074e-01 | E2 = | -0.3096333126e+00 |
| ANorm | 0.1177111902e+01 | |||
| E2 | -0.1822208577e+01 | |||
| EUMP2 | -0.10462284187216e+04 |
| Energy | Value | Units |
|---|---|---|
| HF | -1044.4062101 | Eh |
| MP2 | -1046.2284187 | Eh |
| MP3 | -1046.1234872 | Eh |
| MP4D | -1046.1623553 | Eh |
| MP4DQ | -1046.1466762 | Eh |
| PUHF | -1044.4118862 | Eh |
| PMP2-0 | -1046.2320143 | Eh |
| PMP3-0 | -1046.1253932 | Eh |
| MP4SDQ | -1046.1635957 | Eh |
| CCSD | -1046.1536774 | Eh |
| CCSD(T) | -1046.1976221 | Eh |
Spin
S^2
S**2 before annihilation = 2.0398Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | 0.0000 | 3.1662 | 3.1662 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.2419 | -41.6141 | -60.7658 | 0.0000 | 0.0000 | -0.0000 |
Report data
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