GENERAL INFO

Title: /ferrocene singl_PBE0-D3
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/89
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (pbe0, 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 2.043033
Fe1 C3 2.043033
Fe1 C16 2.043033
Fe1 C6 2.043033
Fe1 C12 2.043033
Fe1 C2 2.043033
Fe1 C14 2.043033
Fe1 C5 2.043033
Fe1 C15 2.043033
Fe1 C4 2.043033
C2 C6 1.420484
C2 C3 1.420484
C2 H7 1.079357
C3 C4 1.420484
C3 H8 1.079357
C4 C5 1.420484
C4 H9 1.079357
C5 C6 1.420484
C5 H10 1.079357
C6 H11 1.079357
C12 C16 1.420484
C12 C13 1.420484
C12 H17 1.079357
C13 C14 1.420484
C13 H18 1.079357
C14 C15 1.420484
C14 H19 1.079357
C15 C16 1.420484
C15 H20 1.079357
C16 H21 1.079357

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 249.840274 -299.602864 -49.762589
yy 249.840274 -299.602864 -49.762589
zz 675.284432 -735.462794 -60.178362
xy 0.000000 0.000000 0.000000
xz 0.000000 -0.000000 -0.000000
yz -0.000000 -0.000000 -0.000000
1/3 trace -53.234514
Anisotropy 10.415773

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 pbe0 -1650.288851587 Eh
D3 Dispersion correction -0.013638743

IR spectrum

Selected frequency :


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