GENERAL INFO
| Title: | XeGaF2-triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472957 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Castro, Abril C. |
| Formula: | F2GaXe |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2450.19282357 | Eh |
| alpha-alpha | T2 = | 0.3808098122e-01 | E2 = | -0.2023448512e+00 |
| alpha-beta | T2 = | 0.1610930938e+00 | E2 = | -0.8138442427e+00 |
| beta-beta | T2 = | 0.3519655438e-01 | E2 = | -0.1856908695e+00 |
| ANorm | 0.1111022335e+01 | |||
| E2 | -0.1201879963e+01 | |||
| EUMP2 | -0.24513947035342e+04 |
| Energy | Value | Units |
|---|---|---|
| HF | -2450.1928236 | Eh |
| MP2 | -2451.3947035 | Eh |
| MP3 | -2451.3334044 | Eh |
| MP4D | -2451.3582788 | Eh |
| MP4DQ | -2451.3512913 | Eh |
| PUHF | -2450.1963517 | Eh |
| PMP2-0 | -2451.3966424 | Eh |
| PMP3-0 | -2451.3343013 | Eh |
| MP4SDQ | -2451.3668719 | Eh |
| CCSD | -2451.3587935 | Eh |
| CCSD(T) | -2451.3899249 | Eh |
Spin
S^2
S**2 before annihilation = 2.0150Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6404 | 1.3187 | -0.0000 | 1.4660 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.2136 | -41.5428 | -44.5407 | 16.5505 | 0.0000 | -0.0000 |
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