GENERAL INFO

Title: turbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314868
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
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 -1
Multiplicity 5

Bond distances

Atom1 Atom2 Distance
U1 C7 2.680879
U1 B14 2.593796
U1 B16 2.593225
U1 B15 2.592226
C2 C8 1.505887
C2 C7 1.430730
C2 C3 1.409818
C3 C9 1.504389
C3 C4 1.425164
C4 C10 1.503789
C4 C5 1.431710
C5 C11 1.504808
C5 C6 1.408874
C6 C12 1.504462
C6 C7 1.427305
C7 C13 1.502860
C8 H17 1.094701
C8 H18 1.093970
C8 H19 1.088202
C9 H32 1.098874
C9 H33 1.090442
C9 H34 1.088339
C10 H29 1.096412
C10 H30 1.094236
C10 H31 1.088299
C11 H26 1.099259
C11 H27 1.089957
C11 H28 1.088614
C12 H23 1.095119
C12 H24 1.093484
C12 H25 1.087795
C13 H20 1.101184
C13 H21 1.090739
C13 H22 1.088854
B14 H39 1.245093
B14 H41 1.243294
B14 H40 1.236646
B14 H42 1.205832
B15 H35 1.244274
B15 H38 1.242976
B15 H36 1.236860
B15 H37 1.205791
B16 H43 1.243987
B16 H46 1.242380
B16 H45 1.236658
B16 H44 1.205847

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 6.546793 -2.803569 3.743224
y -0.073628 0.064475 -0.009154
z 0.028701 -0.028341 0.000360
μ [Debye] 9.5144

Quadrupole moment

NUC ELEC TOTAL
xx 1176.671340 -1311.826778 -135.155437
yy 1331.451784 -1454.871483 -123.419699
zz 1330.630362 -1454.587193 -123.956831
xy -1.576161 1.633616 0.057454
xz -0.671114 0.754380 0.083266
yz 1.271855 -1.491563 -0.219708
1/3 trace -127.510656
Anisotropy 11.484247

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 77
Occupied orbitals beta 73
Secondary orbitals alpha 667
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 pbe0 -1026.370911505 Eh
Zero point vibrational energy 0.3810030 Eh
Thermal correction to Gibbs Free Energy 0.3256826994 Eh
Thermal correction to Energy 0.4027384917 Eh
Thermal correction to Enthalpy 0.4036830736 Eh
Gibbs energy -1026.0452288056 Eh
Multiplicity (from alpha-beta) 5
<S^2> 6.009 (expected value: 6.000)

IR spectrum

Selected frequency :


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