GENERAL INFO

Title: pbe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314887
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe, 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 B15 2.512661
U1 B16 2.512356
U1 B14 2.512210
C2 C8 1.511200
C2 C3 1.426923
C2 C7 1.424078
C3 C9 1.510948
C3 C4 1.424283
C4 C10 1.511003
C4 C5 1.427335
C5 C11 1.510736
C5 C6 1.423823
C6 C12 1.511165
C6 C7 1.426979
C7 C13 1.510872
C8 H17 1.100398
C8 H18 1.099546
C8 H19 1.093649
C9 H32 1.103816
C9 H33 1.096557
C9 H34 1.094749
C10 H29 1.100842
C10 H30 1.099238
C10 H31 1.093507
C11 H26 1.103855
C11 H27 1.096452
C11 H28 1.094691
C12 H23 1.100458
C12 H24 1.099525
C12 H25 1.093624
C13 H20 1.103897
C13 H21 1.096520
C13 H22 1.094827
B14 H39 1.255034
B14 H41 1.254364
B14 H40 1.249620
B14 H42 1.201667
B15 H35 1.254856
B15 H38 1.254813
B15 H36 1.249350
B15 H37 1.201666
B16 H43 1.254799
B16 H46 1.254514
B16 H45 1.249332
B16 H44 1.201667

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -1.271687 4.121235 2.849548
y -0.073711 0.089366 0.015655
z -0.073953 0.261287 0.187334
μ [Debye] 7.2586

Quadrupole moment

NUC ELEC TOTAL
xx 1221.935544 -1337.483391 -115.547847
yy 1329.269955 -1435.141759 -105.871804
zz 1328.248056 -1434.151876 -105.903820
xy 0.061678 -0.124209 -0.062531
xz -8.294821 7.661733 -0.633088
yz -0.015405 0.000198 -0.015206
1/3 trace -109.107824
Anisotropy 9.722750

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 76
Occupied orbitals beta 73
Secondary orbitals alpha 668
Secondary orbitals beta 671
Number of basis functions 744

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe -1026.275392230 Eh
Zero point vibrational energy 0.37223382854 Eh
Thermal correction to Gibbs Free Energy 0.3196952689 Eh
Thermal correction to Energy 0.3969300748 Eh
Thermal correction to Enthalpy 0.3978746567 Eh
Gibbs energy -1025.9556969611 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.759 (expected value: 3.750)

IR spectrum

Selected frequency :


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