GENERAL INFO

Title: /cobaltocenium singl_BP86
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/108
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Co
Calculation type: Geometry optimization Minimum
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 d5h
Symmetry operators: c5(z)
c2(x)
mirror plane sigma(xy)
Charge 1
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Co1 C11 2.055065
Co1 C6 2.055065
Co1 C5 2.055065
Co1 C10 2.055065
Co1 C7 2.055065
Co1 C4 2.055065
Co1 C9 2.055065
Co1 C12 2.055065
Co1 C2 2.055065
Co1 C8 2.055065
C2 C7 1.432877
C2 C4 1.432877
C2 H3 1.086449
C4 C5 1.432877
C4 H13 1.086449
C5 C6 1.432877
C5 H14 1.086449
C6 C7 1.432877
C6 H15 1.086449
C7 H16 1.086449
C8 C9 1.432877
C8 C12 1.432877
C8 H17 1.086449
C9 C10 1.432877
C9 H18 1.086449
C10 C11 1.432877
C10 H19 1.086449
C11 C12 1.432877
C11 H20 1.086449
C12 H21 1.086449

JOB |

Electrostatic moments

Charge
1.000000

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 254.040939 -295.619744 -41.578805
yy 254.040939 -295.619744 -41.578805
zz 682.076924 -726.408008 -44.331085
xy 0.000000 -0.000000 -0.000000
xz -0.000000 0.000000 0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -42.496231
Anisotropy 2.752280

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 b-p -1770.098227621 Eh

IR spectrum

Selected frequency :


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