GENERAL INFO

Title: turbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314865
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 3

Bond distances

Atom1 Atom2 Distance
U1 B16 2.597788
U1 B14 2.580881
U1 B15 2.580701
U1 C3 2.572366
U1 C6 2.557775
C2 C8 1.501625
C2 C3 1.457300
C2 C7 1.379852
C3 C9 1.504019
C3 C4 1.458257
C4 C10 1.501456
C4 C5 1.378943
C5 C11 1.502185
C5 C6 1.456243
C6 C12 1.504383
C6 C7 1.458930
C7 C13 1.502343
C8 H17 1.094230
C8 H18 1.094057
C8 H19 1.087591
C9 H32 1.104287
C9 H33 1.090521
C9 H34 1.090267
C10 H31 1.094368
C10 H30 1.093791
C10 H29 1.087491
C11 H26 1.094792
C11 H27 1.094737
C11 H28 1.087092
C12 H23 1.103573
C12 H25 1.089905
C12 H24 1.089716
C13 H20 1.095613
C13 H22 1.093429
C13 H21 1.087261
B14 H41 1.244005
B14 H39 1.243115
B14 H40 1.237227
B14 H42 1.204892
B15 H35 1.244093
B15 H38 1.242603
B15 H36 1.236458
B15 H37 1.204870
B16 H43 1.244131
B16 H46 1.241918
B16 H45 1.237172
B16 H44 1.205371

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 2.546975 1.007840 3.554816
y 2.449812 -2.487503 -0.037691
z -0.000159 0.030073 0.029914
μ [Debye] 9.0363

Quadrupole moment

NUC ELEC TOTAL
xx 1215.415007 -1350.639371 -135.224364
yy 1333.167677 -1457.693131 -124.525454
zz 1307.088880 -1430.317494 -123.228614
xy -3.645433 4.267458 0.622025
xz 14.202265 -14.523203 -0.320938
yz -24.517706 25.780115 1.262409
1/3 trace -127.659477
Anisotropy 11.673646

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 76
Occupied orbitals beta 74
Secondary orbitals alpha 668
Secondary orbitals beta 670
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 -1026.368465425 Eh
Zero point vibrational energy 0.3822442 Eh
Thermal correction to Gibbs Free Energy 0.3274461729 Eh
Thermal correction to Energy 0.4035497657 Eh
Thermal correction to Enthalpy 0.4044943476 Eh
Gibbs energy -1026.0410192521 Eh
Multiplicity (from alpha-beta) 3
<S^2> 2.367 (expected value: 2.000)

IR spectrum

Selected frequency :


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