GENERAL INFO

Title: /fe_en3 doubl_bp_d3_tzvp_opt
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/38
Program: TURBOMOLE 6.5
Author: Mariusz, Radon
Formula: C 6 H 24 Fe 1 N 6
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (b-p, D3, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule d3
Symmetry operators: c3(z)
c2(x)
Charge 3
Multiplicity 2

Bond distances

Atom1 Atom2 Distance
Fe1 N2 2.048443
Fe1 N6 2.048443
Fe1 N4 2.048443
Fe1 N3 2.048443
Fe1 N5 2.048443
Fe1 N7 2.048443
N2 C8 1.511100
N2 H16 1.029807
N2 H14 1.029534
N3 C9 1.511100
N3 H20 1.029807
N3 H18 1.029534
N4 C10 1.511100
N4 H23 1.029807
N4 H22 1.029534
N5 C11 1.511100
N5 H25 1.029807
N5 H24 1.029534
N6 C12 1.511100
N6 H27 1.029807
N6 H26 1.029534
N7 C13 1.511100
N7 H29 1.029807
N7 H28 1.029534
C8 C9 1.512318
C8 H15 1.099667
C8 H17 1.099110
C9 H21 1.099667
C9 H19 1.099110
C10 C12 1.512318
C10 H30 1.099667
C10 H31 1.099110
C11 C13 1.512318
C11 H32 1.099667
C11 H33 1.099110
C12 H35 1.099667
C12 H34 1.099110
C13 H37 1.099667
C13 H36 1.099110

JOB |

Electrostatic moments

Charge
3.000000

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 1066.808311 -1087.603764 -20.795453
yy 1066.808311 -1087.603764 -20.795453
zz 443.749273 -478.211197 -34.461924
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -25.350943
Anisotropy 13.666471

Orbitals specifications

Serial 1 2 3
Label a1 a2 e
Occupied orbitals alpha 13 10 40
Occupied orbitals beta 12 10 40
Secondary orbitals alpha 84 82 332
Secondary orbitals beta 85 82 332
Number of basis functions 97 92 372

Final results

Total energy b-p -1834.950644957 Eh
D3 Dispersion correction -0.061764488
Multiplicity (from alpha-beta) 2
<S^2> 0.771 (expected value: 0.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License