GENERAL INFO

Title: /ferrocene singl_PBE0_stg
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/93
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization TS
Method(s): DFT (pbe0, 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 C5 2.049447
Fe1 C7 2.049447
Fe1 C10 2.049447
Fe1 C12 2.049447
Fe1 C11 2.049447
Fe1 C6 2.049447
Fe1 C9 2.049447
Fe1 C2 2.049447
Fe1 C4 2.049447
Fe1 C8 2.049447
C2 C5 1.419847
C2 C11 1.419847
C2 H3 1.079504
C4 C12 1.419847
C4 C6 1.419847
C4 H13 1.079504
C5 C7 1.419847
C5 H14 1.079504
C6 C8 1.419847
C6 H15 1.079504
C7 C9 1.419847
C7 H16 1.079504
C8 C10 1.419847
C8 H17 1.079504
C9 C11 1.419847
C9 H18 1.079504
C10 C12 1.419847
C10 H19 1.079504
C11 H20 1.079504
C12 H21 1.079504

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 249.667565 -299.439036 -49.771471
yy 249.667565 -299.439036 -49.771471
zz 682.134939 -742.297553 -60.162614
xy 0.000000 0.000000 0.000000
xz 0.000000 -0.000000 -0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -53.235185
Anisotropy 10.391143

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 pbe0 -1650.274226893 Eh

IR spectrum

Selected frequency :


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