GENERAL INFO
| Title: | XeBF2-triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472934 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Castro, Abril C. |
| Formula: | BF2Xe |
| 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: | -551.605719949 | Eh |
| alpha-alpha | T2 = | 0.3333308688e-01 | E2 = | -0.1776494070e+00 |
| alpha-beta | T2 = | 0.1395062365e+00 | E2 = | -0.7262892084e+00 |
| beta-beta | T2 = | 0.2786796390e-01 | E2 = | -0.1585567384e+00 |
| ANorm | 0.1095767898e+01 | |||
| E2 | -0.1062495354e+01 | |||
| EUMP2 | -0.55266821530317e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -551.6057199 | Eh |
| MP2 | -552.6682153 | Eh |
| MP3 | -552.6298215 | Eh |
| MP4D | -552.6494853 | Eh |
| MP4DQ | -552.6415345 | Eh |
| PUHF | -551.60855 | Eh |
| PMP2-0 | -552.6697143 | Eh |
| PMP3-0 | -552.6305426 | Eh |
| MP4SDQ | -552.6498032 | Eh |
| CCSD | -552.6460205 | Eh |
| CCSD(T) | -552.6702384 | Eh |
Spin
S^2
S**2 before annihilation = 2.0113Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8828 | 3.3232 | 0.0000 | 3.4385 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.4076 | -26.2449 | -36.6526 | -2.3402 | -0.0000 | -0.0000 |
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