GENERAL INFO
| Title: | /manganocene doubl_BP86 |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/80 |
| Program: | TURBOMOLE 7.0.1( |
| Author: | Mariusz, Radon |
| Formula: | C10H10Mn |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (b-p, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2v |
| Symmetry operators: | c2(z) mirror plane sigma(xz) |
| Charge | 0 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | C8 | 2.182687 |
| Mn1 | C2 | 2.182687 |
| Mn1 | C4 | 2.142494 |
| Mn1 | C9 | 2.142494 |
| Mn1 | C12 | 2.142494 |
| Mn1 | C7 | 2.142494 |
| Mn1 | C11 | 2.079639 |
| Mn1 | C6 | 2.079639 |
| Mn1 | C10 | 2.079639 |
| Mn1 | C5 | 2.079639 |
| C2 | C7 | 1.422199 |
| C2 | C4 | 1.422199 |
| C2 | H3 | 1.087402 |
| C4 | C5 | 1.433688 |
| C4 | H13 | 1.087145 |
| C5 | C6 | 1.440581 |
| C5 | H14 | 1.086836 |
| C6 | C7 | 1.433688 |
| C6 | H15 | 1.086836 |
| C7 | H16 | 1.087145 |
| C8 | C12 | 1.422199 |
| C8 | C9 | 1.422199 |
| C8 | H17 | 1.087402 |
| C9 | C10 | 1.433688 |
| C9 | H18 | 1.087145 |
| C10 | C11 | 1.440581 |
| C10 | H19 | 1.086836 |
| C11 | C12 | 1.433688 |
| C11 | H20 | 1.086836 |
| C12 | H21 | 1.087145 |
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 | 0.086557 | 0.039285 | 0.125842 |
| μ [Debye] | 0.3199 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 253.263290 | -304.221305 | -50.958015 |
| yy | 760.372871 | -820.776597 | -60.403725 |
| zz | 252.598641 | -303.584134 | -50.985493 |
| xy | 0.000000 | 0.000000 | 0.000000 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -54.115745 |
| Anisotropy | 9.432001 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 |
| Label | a1 | a2 | b1 | b2 |
| Occupied orbitals alpha | 18 | 7 | 10 | 13 |
| Occupied orbitals beta | 17 | 7 | 10 | 13 |
| Secondary orbitals alpha | 102 | 83 | 85 | 97 |
| Secondary orbitals beta | 103 | 83 | 85 | 97 |
| Number of basis functions | 120 | 90 | 95 | 110 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy b-p | -1538.459136324 | Eh |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.760 | (expected value: 0.750) |
IR spectrum
Selected frequency :
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