GENERAL INFO

Title: /ferrocene singl_TPSS-D3
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/85
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (tpss, 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 2.038121
Fe1 C16 2.038121
Fe1 C3 2.038121
Fe1 C6 2.038121
Fe1 C5 2.038121
Fe1 C4 2.038121
Fe1 C14 2.038121
Fe1 C15 2.038121
Fe1 C2 2.038121
Fe1 C12 2.038121
C2 C6 1.432536
C2 C3 1.432536
C2 H7 1.082103
C3 C4 1.432536
C3 H8 1.082103
C4 C5 1.432536
C4 H9 1.082103
C5 C6 1.432536
C5 H10 1.082103
C6 H11 1.082103
C12 C16 1.432536
C12 C13 1.432536
C12 H17 1.082103
C13 C14 1.432536
C13 H18 1.082103
C14 C15 1.432536
C14 H19 1.082103
C15 C16 1.432536
C15 H20 1.082103
C16 H21 1.082103

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 253.577687 -303.758131 -50.180443
yy 253.577687 -303.758131 -50.180443
zz 664.504420 -724.329839 -59.825419
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -53.395435
Anisotropy 9.644975

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 tpss -1651.158387986 Eh
D3 Dispersion correction -0.018780607

IR spectrum

Selected frequency :


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