GENERAL INFO

Title: DyCp2-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322252
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C20H30Dy
Calculation type: Geometry optimization Minimum
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 -0
Multiplicity 7

Bond distances

Atom1 Atom2 Distance
Dy1 C29 2.687962
Dy1 C28 2.700799
Dy1 C27 2.696477
Dy1 C25 2.679214
Dy1 C26 2.684195
Dy1 C5 2.680135
Dy1 C2 2.694304
Dy1 C3 2.703569
Dy1 C4 2.694385
Dy1 C6 2.680740
C2 C6 1.422711
C2 C3 1.421926
C2 C7 1.499672
C3 C11 1.499291
C3 C4 1.422770
C4 C5 1.422444
C4 C15 1.499306
C5 C17 1.499823
C5 C6 1.423111
C6 C21 1.500105
C7 H8 1.104478
C7 H10 1.104236
C7 H9 1.107504
C11 H14 1.102588
C11 H12 1.105003
C11 H13 1.107233
C15 H48 1.107250
C15 H47 1.103252
C15 H16 1.104231
C17 H18 1.104505
C17 H20 1.104362
C17 H19 1.107467
C21 H22 1.104436
C21 H23 1.107459
C21 H24 1.104380
C25 C26 1.423374
C25 C30 1.500171
C25 C29 1.423116
C26 C27 1.422071
C26 C49 1.499873
C27 C28 1.422910
C27 C35 1.499471
C28 C39 1.498914
C28 C29 1.421979
C29 C43 1.499863
C30 H33 1.104402
C30 H32 1.107491
C30 H31 1.104383
H34 C49 1.104620
C35 H37 1.107339
C35 H38 1.103329
C35 H36 1.104636
C39 H41 1.107321
C39 H42 1.103550
C39 H40 1.103507
C43 H45 1.107389
C43 H46 1.104405
C43 H44 1.104244
C49 H50 1.107437
C49 H51 1.104175

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1031.983707 -1032.305836 -0.322129
y 921.110647 -921.108517 0.002130
z -663.757832 664.193442 0.435609
μ [Debye] 1.3771

Quadrupole moment

NUC ELEC TOTAL
xx 7878.552270 -7998.815444 -120.263174
yy 6515.896064 -6631.140786 -115.244722
zz 4210.463347 -4327.866917 -117.403570
xy 4444.431067 -4441.901231 2.529836
xz -3076.724851 3076.438026 -0.286824
yz -3703.274651 3708.419141 5.144490
1/3 trace -117.637156
Anisotropy 10.856140

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 97
Occupied orbitals beta 91
Secondary orbitals alpha 336
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 -1663.861715471 Eh
D3 Dispersion correction -0.038974380
Zero point vibrational energy 0.4418170 Eh
Multiplicity (from alpha-beta) 7
<S^2> 12.030 (expected value: 12.000)

IR spectrum

Selected frequency :


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