GENERAL INFO

Title: turbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314770
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C9H24B3U
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 B13 2.516432
U1 B11 2.516426
U1 B12 2.516394
C2 C8 1.496221
C2 C3 1.405499
C2 C7 1.397197
C3 C4 1.397228
C3 H35 1.084543
C4 C9 1.496188
C4 C5 1.405559
C5 C6 1.397111
C5 H36 1.084518
C6 C10 1.496227
C6 C7 1.405522
C7 H37 1.084522
C8 H14 1.094554
C8 H15 1.090386
C8 H16 1.089719
C9 H20 1.094557
C9 H21 1.090384
C9 H22 1.089674
C10 H17 1.094531
C10 H18 1.090416
C10 H19 1.089680
B11 H27 1.249920
B11 H29 1.248653
B11 H28 1.243574
B11 H30 1.195769
B12 H26 1.250132
B12 H23 1.248725
B12 H24 1.243495
B12 H25 1.195747
B13 H31 1.250233
B13 H34 1.248433
B13 H33 1.243386
B13 H32 1.195761

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 13.362354 -10.230594 3.131760
y 0.071765 -0.056446 0.015320
z 0.914670 -0.704197 0.210473
μ [Debye] 7.9782

Quadrupole moment

NUC ELEC TOTAL
xx 1067.204145 -1164.980763 -97.776618
yy 891.444112 -983.412055 -91.967943
zz 892.420939 -984.422921 -92.001981
xy 1.019794 -1.044981 -0.025188
xz 11.991372 -12.385530 -0.394158
yz -0.103010 0.114443 0.011433
1/3 trace -93.915514
Anisotropy 5.832026

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 64
Occupied orbitals beta 61
Secondary orbitals alpha 551
Secondary orbitals beta 554
Number of basis functions 615

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -908.5049108024 Eh
Zero point vibrational energy 0.30039989826 Eh
Thermal correction to Gibbs Free Energy 0.2528165848 Eh
Thermal correction to Energy 0.3200723399 Eh
Thermal correction to Enthalpy 0.3210169218 Eh
Gibbs energy -908.2520942176 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


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