GENERAL INFO

Title: m06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314888
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (m06, 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 B16 2.558304
U1 B15 2.558082
U1 B14 2.554342
C2 C8 1.499508
C2 C3 1.407077
C2 C7 1.404904
C3 C9 1.500155
C3 C4 1.405473
C4 C10 1.500096
C4 C5 1.407741
C5 C11 1.499930
C5 C6 1.404627
C6 C12 1.499272
C6 C7 1.407155
C7 C13 1.500157
C8 H18 1.094218
C8 H17 1.088885
C8 H19 1.088531
C9 H32 1.095227
C9 H33 1.089202
C9 H34 1.088564
C10 H30 1.093901
C10 H29 1.089098
C10 H31 1.088390
C11 H26 1.095518
C11 H27 1.089006
C11 H28 1.088635
C12 H24 1.094127
C12 H23 1.089088
C12 H25 1.088821
C13 H20 1.095221
C13 H21 1.089172
C13 H22 1.088437
B14 H41 1.247150
B14 H39 1.246327
B14 H40 1.244101
B14 H42 1.192572
B15 H38 1.246588
B15 H35 1.246115
B15 H36 1.244083
B15 H37 1.192740
B16 H46 1.246588
B16 H43 1.245489
B16 H45 1.244062
B16 H44 1.192807

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -6.451593 9.828708 3.377114
y -0.611876 0.619031 0.007155
z 0.655373 -0.412747 0.242626
μ [Debye] 8.6059

Quadrupole moment

NUC ELEC TOTAL
xx 1308.286757 -1424.942833 -116.656076
yy 1331.094744 -1438.654017 -107.559273
zz 1332.800072 -1440.504141 -107.704069
xy 0.867813 -0.948790 -0.080977
xz -5.599957 5.091078 -0.508879
yz 0.338675 -0.311013 0.027662
1/3 trace -110.639806
Anisotropy 9.069423

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 m06 -1026.601457979 Eh
Zero point vibrational energy 0.38354595859999996 Eh
Thermal correction to Gibbs Free Energy 0.3316434683 Eh
Thermal correction to Energy 0.4077051643 Eh
Thermal correction to Enthalpy 0.4086497462 Eh
Gibbs energy -1026.2698145107 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.765 (expected value: 3.750)

IR spectrum

Selected frequency :


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