GENERAL INFO
| Title: | turbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314899 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C6H18B3U |
| 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 | 2.509260 |
| U1 | B8 | 2.509006 |
| U1 | B10 | 2.508715 |
| C2 | C7 | 1.400343 |
| C2 | C3 | 1.395056 |
| C2 | H26 | 1.082482 |
| C3 | C4 | 1.400018 |
| C3 | H27 | 1.082546 |
| C4 | C5 | 1.395223 |
| C4 | H28 | 1.082482 |
| C5 | C6 | 1.400036 |
| C5 | H23 | 1.082552 |
| C6 | C7 | 1.395256 |
| C6 | H24 | 1.082407 |
| C7 | H25 | 1.082543 |
| B8 | H15 | 1.250520 |
| B8 | H17 | 1.249870 |
| B8 | H16 | 1.244389 |
| B8 | H18 | 1.194689 |
| B9 | H11 | 1.250466 |
| B9 | H14 | 1.249685 |
| B9 | H12 | 1.244401 |
| B9 | H13 | 1.194703 |
| B10 | H22 | 1.250410 |
| B10 | H19 | 1.250121 |
| B10 | H21 | 1.244637 |
| B10 | H20 | 1.194725 |
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.706546 | -37.907731 | 2.798815 |
| y | 0.217793 | -0.208076 | 0.009717 |
| z | 3.129363 | -2.910614 | 0.218749 |
| μ [Debye] | 7.1356 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 822.802968 | -901.346726 | -78.543758 |
| yy | 468.352856 | -547.119487 | -78.766631 |
| zz | 468.674316 | -547.375192 | -78.700877 |
| xy | 2.254704 | -2.296538 | -0.041833 |
| xz | 28.054838 | -28.037934 | 0.016904 |
| yz | -0.450028 | 0.468239 | 0.018211 |
| 1/3 trace | -78.670422 |
| Anisotropy | 0.215507 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 52 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 434 |
| Secondary orbitals beta | 437 |
| Number of basis functions | 486 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -790.6531251576 | Eh |
| Zero point vibrational energy | 0.21877735712 | Eh |
| Thermal correction to Gibbs Free Energy | 0.1762902154 | Eh |
| Thermal correction to Energy | 0.2331708048 | Eh |
| Thermal correction to Enthalpy | 0.2341153867 | Eh |
| Gibbs energy | -790.4768349422 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
This HTML file
