GENERAL INFO

Title: /ferrocene singl_BP86-D3
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/90
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (b-p, 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 C13 2.044975
Fe1 C16 2.044975
Fe1 C6 2.044975
Fe1 C3 2.044975
Fe1 C5 2.044975
Fe1 C15 2.044975
Fe1 C14 2.044975
Fe1 C4 2.044975
Fe1 C2 2.044975
Fe1 C12 2.044975
C2 C6 1.434344
C2 C3 1.434344
C2 H7 1.086348
C3 C4 1.434344
C3 H8 1.086348
C4 C5 1.434344
C4 H9 1.086348
C5 C6 1.434344
C5 H10 1.086348
C6 H11 1.086348
C12 C16 1.434344
C12 C13 1.434344
C12 H17 1.086348
C13 C14 1.434344
C13 H18 1.086348
C14 C15 1.434344
C14 H19 1.086348
C15 C16 1.434344
C15 H20 1.086348
C16 H21 1.086348

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 254.455673 -304.776195 -50.320522
yy 254.455673 -304.776195 -50.320522
zz 670.581066 -730.757883 -60.176816
xy 0.000000 0.000000 0.000000
xz 0.000000 -0.000000 -0.000000
yz -0.000000 0.000000 0.000000
1/3 trace -53.605954
Anisotropy 9.856294

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 b-p -1651.260138103 Eh
D3 Dispersion correction -0.026092849

IR spectrum

Selected frequency :


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