GENERAL INFO

Title: /ferrocene singl_BP86_stg
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/95
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization TS
Method(s): DFT (b-p, 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 d5d
Symmetry operators: s10(z)
c2(x)
Charge 0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Fe1 C9 2.055344
Fe1 C4 2.055344
Fe1 C2 2.055344
Fe1 C8 2.055344
Fe1 C5 2.055344
Fe1 C7 2.055344
Fe1 C10 2.055344
Fe1 C12 2.055344
Fe1 C11 2.055344
Fe1 C6 2.055344
C2 C11 1.433445
C2 C5 1.433445
C2 H3 1.086653
C4 C6 1.433445
C4 C12 1.433445
C4 H13 1.086653
C5 C7 1.433445
C5 H14 1.086653
C6 C8 1.433445
C6 H15 1.086653
C7 C9 1.433445
C7 H16 1.086653
C8 C10 1.433445
C8 H17 1.086653
C9 C11 1.433445
C9 H18 1.086653
C10 C12 1.433445
C10 H19 1.086653
C11 H20 1.086653
C12 H21 1.086653

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 254.223668 -304.557270 -50.333602
yy 254.223668 -304.557270 -50.333602
zz 682.068159 -742.134025 -60.065866
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -53.577690
Anisotropy 9.732264

Orbitals specifications

Serial 1 2 3 4 5 6 7 8
Label a1g a2g e1g e2g a1u a2u e1u e2u
Occupied orbitals 8 0 4 4 0 6 6 3
Secondary orbitals 28 11 37 37 11 25 36 36
Number of basis functions 36 11 41 41 11 31 42 39

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -1651.232804062 Eh

IR spectrum

Selected frequency :


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