GENERAL INFO

Title: turbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314760
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H42B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, ri-j, gridsize:m4)
Temperature 298.1 K
Pressure 1.0 bar

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 4

Bond distances

Atom1 Atom2 Distance
U1 B13 2.525654
U1 B11 2.521767
U1 B12 2.520910
C2 C8 1.529693
C2 C7 1.405488
C2 C3 1.397760
C3 C4 1.404618
C3 H26 1.080305
C4 C9 1.530304
C4 C5 1.402365
C5 C6 1.402647
C5 H27 1.080424
C6 C10 1.529431
C6 C7 1.398529
C7 H28 1.080205
C8 C53 1.537036
C8 C37 1.530631
C8 C41 1.527473
C9 C61 1.537010
C9 C49 1.530246
C9 C45 1.527707
C10 C57 1.536831
C10 C29 1.530679
C10 C33 1.527545
B11 H18 1.247382
B11 H20 1.246592
B11 H19 1.242027
B11 H21 1.196183
B12 H14 1.248461
B12 H17 1.244868
B12 H15 1.243043
B12 H16 1.196261
B13 H22 1.247952
B13 H25 1.244491
B13 H24 1.243319
B13 H23 1.196236
C29 H31 1.092540
C29 H30 1.091305
C29 H32 1.091210
C33 H35 1.092683
C33 H36 1.092234
C33 H34 1.091968
C37 H40 1.092658
C37 H39 1.091287
C37 H38 1.091049
C41 H43 1.092811
C41 H44 1.092095
C41 H42 1.091989
C45 H47 1.092706
C45 H48 1.092195
C45 H46 1.092024
C49 H52 1.092582
C49 H51 1.091355
C49 H50 1.091154
C53 H54 1.092985
C53 H56 1.092851
C53 H55 1.092490
C57 H58 1.092940
C57 H60 1.092824
C57 H59 1.092545
C61 H63 1.092987
C61 H62 1.092857
C61 H64 1.092503

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -29.189156 32.537975 3.348818
y 0.306538 -0.257825 0.048713
z -1.335980 1.531051 0.195071
μ [Debye] 8.5272

Quadrupole moment

NUC ELEC TOTAL
xx 2000.298797 -2153.459761 -153.160964
yy 2706.815929 -2841.059579 -134.243650
zz 2700.986260 -2835.270815 -134.284556
xy 3.079442 -3.101586 -0.022143
xz -69.553170 68.592803 -0.960367
yz -4.306464 4.442442 0.135978
1/3 trace -140.563057
Anisotropy 18.971465

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 100
Occupied orbitals beta 97
Secondary orbitals alpha 902
Secondary orbitals beta 905
Number of basis functions 1002

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1261.994295974 Eh
Zero point vibrational energy 0.5526565898 Eh
Thermal correction to Gibbs Free Energy 0.4933536049 Eh
Thermal correction to Energy 0.5838849246 Eh
Thermal correction to Enthalpy 0.5848295065 Eh
Gibbs energy -1261.5009423691 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License