GENERAL INFO

Title: pbe0-d3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314885
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, 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 2.522583
U1 B15 2.522395
U1 B14 2.521140
C2 C8 1.501969
C2 C3 1.411638
C2 C7 1.406589
C3 C9 1.502787
C3 C4 1.410506
C4 C10 1.502603
C4 C5 1.410606
C5 C11 1.502967
C5 C6 1.409215
C6 C12 1.502304
C6 C7 1.413368
C7 C13 1.502539
C8 H18 1.092717
C8 H17 1.091538
C8 H19 1.086484
C9 H32 1.095543
C9 H33 1.088994
C9 H34 1.087377
C10 H30 1.092311
C10 H29 1.091543
C10 H31 1.086619
C11 H26 1.095312
C11 H27 1.089260
C11 H28 1.087111
C12 H23 1.092406
C12 H24 1.091987
C12 H25 1.086153
C13 H20 1.095432
C13 H21 1.089201
C13 H22 1.087061
B14 H39 1.249979
B14 H41 1.246683
B14 H40 1.244170
B14 H42 1.196508
B15 H38 1.248706
B15 H35 1.248196
B15 H36 1.242833
B15 H37 1.196471
B16 H46 1.250321
B16 H43 1.246697
B16 H45 1.244089
B16 H44 1.196461

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -2.661770 5.940402 3.278632
y 0.603016 -0.859680 -0.256664
z 0.220594 -0.361613 -0.141019
μ [Debye] 8.3666

Quadrupole moment

NUC ELEC TOTAL
xx 1215.479387 -1331.336485 -115.857099
yy 1316.740454 -1422.314743 -105.574289
zz 1326.369176 -1432.268496 -105.899320
xy 12.972999 -12.446489 0.526510
xz 5.354902 -5.057963 0.296939
yz -3.250268 3.376796 0.126528
1/3 trace -109.110236
Anisotropy 10.180558

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 pbe0 -1026.373266488 Eh
D3 Dispersion correction -0.036524693
Zero point vibrational energy 0.3878090 Eh
Thermal correction to Gibbs Free Energy 0.3331136643 Eh
Thermal correction to Energy 0.4083602776 Eh
Thermal correction to Enthalpy 0.4093048595 Eh
Gibbs energy -1026.0401528237 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


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