GENERAL INFO

Title: turbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314780
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 0
Multiplicity 4

Bond distances

Atom1 Atom2 Distance
U1 B12 2.518193
U1 B11 2.518152
U1 B13 2.517691
C2 C8 1.501227
C2 C7 1.401397
C2 C3 1.401234
C3 C4 1.401426
C3 H20 1.085007
C4 C9 1.501312
C4 C5 1.401180
C5 C6 1.401432
C5 H21 1.085042
C6 C10 1.501210
C6 C7 1.401240
C7 H22 1.085020
C8 C23 1.526944
C8 H15 1.093203
C8 H14 1.092749
C9 C31 1.526923
C9 H19 1.093342
C9 H18 1.092681
C10 C27 1.526938
C10 H17 1.093255
C10 H16 1.092784
B11 H38 1.249112
B11 H37 1.248910
B11 H35 1.243671
B11 H36 1.195666
B12 H46 1.249254
B12 H44 1.249116
B12 H45 1.243540
B12 H43 1.195653
B13 H42 1.249236
B13 H41 1.248749
B13 H39 1.243649
B13 H40 1.195658
C23 H26 1.092475
C23 H25 1.092445
C23 H24 1.091690
C27 H30 1.092474
C27 H29 1.092446
C27 H28 1.091694
C31 H34 1.092476
C31 H33 1.092448
C31 H32 1.091683

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -0.138982 0.129994 -0.008988
y 0.465254 -0.476303 -0.011049
z -32.183733 35.440556 3.256824
μ [Debye] 8.2781

Quadrupole moment

NUC ELEC TOTAL
xx 1423.526160 -1529.242934 -105.716774
yy 1435.898862 -1541.590658 -105.691796
zz 1729.197664 -1849.724779 -120.527115
xy 1.695190 -1.693553 0.001637
xz 2.714039 -2.693182 0.020857
yz -3.507843 3.582747 0.074904
1/3 trace -110.645228
Anisotropy 14.823457

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 -1026.337958590 Eh
Zero point vibrational energy 0.38545035759999996 Eh
Thermal correction to Gibbs Free Energy 0.3308855175 Eh
Thermal correction to Energy 0.4093848442 Eh
Thermal correction to Enthalpy 0.4103294261 Eh
Gibbs energy -1026.0070730725 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.760 (expected value: 3.750)

IR spectrum

Selected frequency :


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