GENERAL INFO

Title: /ferrocene singl_TPSSh-D3
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/83
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (tpssh, 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 2.037519
Fe1 C3 2.037519
Fe1 C16 2.037519
Fe1 C6 2.037519
Fe1 C14 2.037519
Fe1 C5 2.037519
Fe1 C4 2.037519
Fe1 C15 2.037519
Fe1 C12 2.037519
Fe1 C2 2.037519
C2 C6 1.427126
C2 C3 1.427126
C2 H7 1.079461
C3 C4 1.427126
C3 H8 1.079461
C4 C5 1.427126
C4 H9 1.079461
C5 C6 1.427126
C5 H10 1.079461
C6 H11 1.079461
C12 C16 1.427126
C12 C13 1.427126
C12 H17 1.079461
C13 C14 1.427126
C13 H18 1.079461
C14 C15 1.427126
C14 H19 1.079461
C15 C16 1.427126
C15 H20 1.079461
C16 H21 1.079461

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 251.780437 -301.727081 -49.946643
yy 251.780437 -301.727081 -49.946643
zz 666.445387 -726.308592 -59.863206
xy 0.000000 -0.000000 -0.000000
xz 0.000000 0.000000 0.000000
yz -0.000000 -0.000000 -0.000000
1/3 trace -53.252164
Anisotropy 9.916562

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 -1651.072703384 Eh
D3 Dispersion correction -0.018371577

IR spectrum

Selected frequency :


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