GENERAL INFO

Title: /cobaltocenium singl_PBE0
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/107
Program: TURBOMOLE 7.0.1
Author: Mariusz, Radon
Formula: C10H10Co
Calculation type: Geometry optimization
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 d5h
Symmetry operators: c5(z)
c2(x)
mirror plane sigma(xy)
Charge 1
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Co1 C12 2.039017
Co1 C4 2.039017
Co1 C9 2.039017
Co1 C7 2.039017
Co1 C11 2.039017
Co1 C6 2.039017
Co1 C5 2.039017
Co1 C10 2.039017
Co1 C2 2.039017
Co1 C8 2.039017
C2 C7 1.420032
C2 C4 1.420032
C2 H3 1.079713
C4 C5 1.420032
C4 H13 1.079713
C5 C6 1.420032
C5 H14 1.079713
C6 C7 1.420032
C6 H15 1.079713
C7 H16 1.079713
C8 C9 1.420032
C8 C12 1.420032
C8 H17 1.079713
C9 C10 1.420032
C9 H18 1.079713
C10 C11 1.420032
C10 H19 1.079713
C11 C12 1.420032
C11 H20 1.079713
C12 H21 1.079713

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 249.733110 -290.996532 -41.263422
yy 249.733110 -290.996532 -41.263422
zz 671.133136 -715.869552 -44.736416
xy 0.000000 0.000000 0.000000
xz -0.000000 0.000000 0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -42.421086
Anisotropy 3.472995

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 pbe0 -1769.111323142 Eh


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