GENERAL INFO

Title: /ferrocene singl_B3LYP-D3
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/87
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (b3-lyp, D3, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule d5h
Symmetry operators: c5(z)
c2(x)
mirror plane sigma(xy)
Charge 0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Fe1 C12 2.071879
Fe1 C2 2.071879
Fe1 C13 2.071879
Fe1 C3 2.071879
Fe1 C16 2.071879
Fe1 C6 2.071879
Fe1 C5 2.071879
Fe1 C4 2.071879
Fe1 C15 2.071879
Fe1 C14 2.071879
C2 C6 1.423568
C2 C3 1.423568
C2 H7 1.078031
C3 C4 1.423568
C3 H8 1.078031
C4 C5 1.423568
C4 H9 1.078031
C5 C6 1.423568
C5 H10 1.078031
C6 H11 1.078031
C12 C16 1.423568
C12 C13 1.423568
C12 H17 1.078031
C13 C14 1.423568
C13 H18 1.078031
C14 C15 1.423568
C14 H19 1.078031
C15 C16 1.423568
C15 H20 1.078031
C16 H21 1.078031

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 0.000000 -0.000000 -0.000000
μ [Debye] 0.0000

Quadrupole moment

NUC ELEC TOTAL
xx 250.633516 -301.135327 -50.501811
yy 250.633516 -301.135327 -50.501811
zz 703.760987 -764.362218 -60.601230
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz -0.000000 -0.000000 -0.000000
1/3 trace -53.868284
Anisotropy 10.099420

Orbitals specifications

Serial 1 2 3 4 5 6 7 8
Label a1' a2' e1' e2' a1" a2" e1" e2"
Occupied orbitals 8 0 6 4 0 6 4 3
Secondary orbitals 28 11 36 38 11 25 37 35
Number of basis functions 36 11 42 42 11 31 41 38

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b3-lyp -1650.651137303 Eh
D3 Dispersion correction -0.022309138

IR spectrum

Selected frequency :


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