GENERAL INFO

Title: /ferrocene singl_B3LYP
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/88
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): DFT (b3-lyp, 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 C12 2.079521
Fe1 C2 2.079521
Fe1 C13 2.079521
Fe1 C3 2.079521
Fe1 C16 2.079521
Fe1 C6 2.079521
Fe1 C5 2.079521
Fe1 C14 2.079521
Fe1 C15 2.079521
Fe1 C4 2.079521
C2 C6 1.423322
C2 C3 1.423322
C2 H7 1.078299
C3 C4 1.423322
C3 H8 1.078299
C4 C5 1.423322
C4 H9 1.078299
C5 C6 1.423322
C5 H10 1.078299
C6 H11 1.078299
C12 C16 1.423322
C12 C13 1.423322
C12 H17 1.078299
C13 C14 1.423322
C13 H18 1.078299
C14 C15 1.423322
C14 H19 1.078299
C15 C16 1.423322
C15 H20 1.078299
C16 H21 1.078299

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 250.594011 -301.114567 -50.520556
yy 250.594011 -301.114567 -50.520556
zz 712.611910 -773.070459 -60.458549
xy 0.000000 0.000000 0.000000
xz 0.000000 -0.000000 -0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -53.833220
Anisotropy 9.937993

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 b3-lyp -1650.628913380 Eh

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License