GENERAL INFO

Title: DyCp2_cation-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322250
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C20H30Dy
Calculation type: Geometry optimization TS
Method(s): U-DFT (pbe0, D3, ri-j, 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 c1
Symmetry operators: c1(z)
Charge 1
Multiplicity 6

Bond distances

Atom1 Atom2 Distance
Dy1 C5 2.541241
Dy1 C4 2.546851
Dy1 C6 2.556187
Dy1 C2 2.572925
Dy1 C3 2.568226
Dy1 C27 2.578709
Dy1 C28 2.576479
Dy1 C29 2.576119
Dy1 C25 2.586044
Dy1 C26 2.578542
C2 C6 1.425303
C2 C3 1.430359
C2 C7 1.498218
C3 C4 1.426260
C3 C11 1.498019
C4 C5 1.426851
C4 C15 1.500503
C5 C17 1.500670
C5 C6 1.425687
C6 C21 1.500238
C7 H8 1.103703
C7 H9 1.105372
C7 H10 1.099603
C11 H14 1.102330
C11 H13 1.105508
C11 H12 1.100918
C15 H47 1.103060
C15 H48 1.105673
C15 H16 1.103968
C17 H18 1.104178
C17 H20 1.103345
C17 H19 1.105615
C21 H22 1.104015
C21 H24 1.103009
C21 H23 1.105698
C25 C29 1.429485
C25 C26 1.427076
C25 C30 1.496693
C26 C49 1.500030
C26 C27 1.426464
C27 C35 1.500590
C27 C28 1.425103
C28 C29 1.426711
C28 C39 1.500239
C29 C43 1.499045
C30 H33 1.100649
C30 H32 1.105973
C30 H31 1.101219
H34 C49 1.105974
C35 H36 1.103722
C35 H37 1.105980
C35 H38 1.103049
C39 H42 1.103217
C39 H40 1.103354
C39 H41 1.105996
C43 H45 1.105935
C43 H44 1.103335
C43 H46 1.101124
C49 H50 1.103086
C49 H51 1.102791

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x 1091.505140 -1084.982270 6.522870
y 948.159606 -942.463808 5.695799
z -693.478549 689.840139 -3.638410
μ [Debye] 23.8746

Quadrupole moment

NUC ELEC TOTAL
xx 8305.429263 -8360.438006 -55.008742
yy 6881.275347 -6946.813324 -65.537978
zz 4252.044727 -4336.319393 -84.274667
xy 4919.855727 -4882.574231 37.281496
xz -3716.994179 3693.119392 -23.874787
yz -3849.985094 3829.458128 -20.526966
1/3 trace -68.273796
Anisotropy 88.334741

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 96
Occupied orbitals beta 91
Secondary orbitals alpha 337
Secondary orbitals beta 342
Number of basis functions 433

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1663.685163180 Eh
D3 Dispersion correction -0.040459763
Zero point vibrational energy 0.4436213 Eh
Multiplicity (from alpha-beta) 6
<S^2> 9.326 (expected value: 8.750)

IR spectrum

Selected frequency :


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