GENERAL INFO
| Title: | turbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314785 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C7H20B3U |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m4) |
| Temperature | 298.1 K |
| Pressure | 1.0 bar |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B9 | 2.514742 |
| U1 | B10 | 2.511157 |
| U1 | B11 | 2.509857 |
| C2 | C3 | 1.399730 |
| C2 | C7 | 1.394327 |
| C2 | H27 | 1.082569 |
| C3 | C4 | 1.399841 |
| C3 | H28 | 1.083594 |
| C4 | C8 | 1.495170 |
| C4 | C5 | 1.405674 |
| C5 | C6 | 1.395718 |
| C5 | H24 | 1.083675 |
| C6 | C7 | 1.398072 |
| C6 | H25 | 1.082456 |
| C7 | H26 | 1.082385 |
| C8 | H29 | 1.094593 |
| C8 | H30 | 1.090152 |
| C8 | H31 | 1.089711 |
| B9 | H16 | 1.250289 |
| B9 | H18 | 1.248590 |
| B9 | H17 | 1.243414 |
| B9 | H19 | 1.195333 |
| B10 | H12 | 1.250619 |
| B10 | H15 | 1.249442 |
| B10 | H13 | 1.244426 |
| B10 | H14 | 1.194919 |
| B11 | H20 | 1.250551 |
| B11 | H23 | 1.249698 |
| B11 | H22 | 1.244819 |
| B11 | H21 | 1.194930 |
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.064403 | -28.157479 | 2.906923 |
| y | 8.588462 | -8.643320 | -0.054858 |
| z | -18.270036 | 18.722651 | 0.452615 |
| μ [Debye] | 7.4790 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 897.563337 | -982.649850 | -85.086513 |
| yy | 508.399503 | -592.260154 | -83.860651 |
| zz | 714.823887 | -797.577616 | -82.753729 |
| xy | -43.847997 | 44.054825 | 0.206829 |
| xz | 156.482702 | -157.236765 | -0.754063 |
| yz | -91.187358 | 90.737967 | -0.449391 |
| 1/3 trace | -83.900298 |
| Anisotropy | 2.554402 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 56 |
| Occupied orbitals beta | 53 |
| Secondary orbitals alpha | 473 |
| Secondary orbitals beta | 476 |
| Number of basis functions | 529 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -829.9372861487 | Eh |
| Zero point vibrational energy | 0.24570555898 | Eh |
| Thermal correction to Gibbs Free Energy | 0.2005789203 | Eh |
| Thermal correction to Energy | 0.2619843616 | Eh |
| Thermal correction to Enthalpy | 0.2629289435 | Eh |
| Gibbs energy | -829.7367072284 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
IR spectrum
Selected frequency :
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