GENERAL INFO

Title: /ferrocene singl_TPSSh
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/84
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (tpssh, 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 C5 2.041922
Fe1 C15 2.041922
Fe1 C4 2.041922
Fe1 C14 2.041922
Fe1 C12 2.041922
Fe1 C2 2.041922
Fe1 C3 2.041922
Fe1 C13 2.041922
Fe1 C6 2.041922
Fe1 C16 2.041922
C2 C6 1.426900
C2 C3 1.426900
C2 H7 1.079551
C3 C4 1.426900
C3 H8 1.079551
C4 C5 1.426900
C4 H9 1.079551
C5 C6 1.426900
C5 H10 1.079551
C6 H11 1.079551
C12 C16 1.426900
C12 C13 1.426900
C12 H17 1.079551
C13 C14 1.426900
C13 H18 1.079551
C14 C15 1.426900
C14 H19 1.079551
C15 C16 1.426900
C15 H20 1.079551
C16 H21 1.079551

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 251.730252 -301.686628 -49.956376
yy 251.730252 -301.686628 -49.956376
zz 671.593511 -731.350866 -59.757355
xy 0.000000 -0.000000 -0.000000
xz -0.000000 -0.000000 -0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -53.223369
Anisotropy 9.800978

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 tpssh -1651.054367959 Eh

IR spectrum

Selected frequency :


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