GENERAL INFO
| Title: | /ferrocene tripl_PBE0 |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/92 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Fe |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2v |
| Symmetry operators: | c2(z) mirror plane sigma(xz) |
| Charge | -0 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C2 | 2.265488 |
| Fe1 | C12 | 2.265488 |
| Fe1 | C13 | 2.177324 |
| Fe1 | C16 | 2.177324 |
| Fe1 | C3 | 2.177324 |
| Fe1 | C6 | 2.177324 |
| Fe1 | C4 | 2.160131 |
| Fe1 | C14 | 2.160131 |
| Fe1 | C15 | 2.160131 |
| Fe1 | C5 | 2.160131 |
| C2 | C3 | 1.409115 |
| C2 | C6 | 1.409115 |
| C2 | H7 | 1.079939 |
| C3 | C4 | 1.429560 |
| C3 | H8 | 1.080333 |
| C4 | C5 | 1.406617 |
| C4 | H9 | 1.079542 |
| C5 | C6 | 1.429560 |
| C5 | H10 | 1.079542 |
| C6 | H11 | 1.080333 |
| C12 | C13 | 1.409115 |
| C12 | C16 | 1.409115 |
| C12 | H17 | 1.079939 |
| C13 | C14 | 1.429560 |
| C13 | H18 | 1.080333 |
| C14 | C15 | 1.406617 |
| C14 | H19 | 1.079542 |
| C15 | C16 | 1.429560 |
| C15 | H20 | 1.079542 |
| C16 | H21 | 1.080333 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000000 | -0.000000 | -0.000000 |
| y | -0.000000 | 0.000000 | 0.000000 |
| z | 1.485571 | -1.547421 | -0.061850 |
| μ [Debye] | 0.1572 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 833.602464 | -895.081085 | -61.478622 |
| yy | 245.752028 | -295.965341 | -50.213313 |
| zz | 251.473050 | -302.155089 | -50.682039 |
| xy | -0.000000 | 0.000000 | 0.000000 |
| xz | -0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -54.124658 |
| Anisotropy | 11.038412 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 |
| Label | a1 | a2 | b1 | b2 |
| Occupied orbitals alpha | 18 | 7 | 14 | 10 |
| Occupied orbitals beta | 17 | 7 | 13 | 10 |
| Secondary orbitals alpha | 102 | 83 | 96 | 85 |
| Secondary orbitals beta | 103 | 83 | 97 | 85 |
| Number of basis functions | 120 | 90 | 110 | 95 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -1650.245117758 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.053 | (expected value: 2.000) |
IR spectrum
Selected frequency :
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