GENERAL INFO

Title: turbo-pbe0-d3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314894
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H24B3U
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
C1 C2 1.396773
C1 C7 1.369323
C1 H28 1.083117
C2 C3 1.370237
C2 H27 1.083162
C3 C5 1.409822
C3 H4 1.080237
C5 C14 1.459685
C5 C6 1.416648
C6 C22 1.458755
C6 C7 1.409349
C7 H8 1.080054
C9 C10 1.395421
C9 C15 1.370397
C9 H26 1.083141
C10 C11 1.371365
C10 H25 1.083145
C11 C13 1.408362
C11 H12 1.080278
C13 C21 1.459311
C13 C14 1.416613
C14 C15 1.408814
C15 H16 1.080023
C17 C18 1.396727
C17 C23 1.370336
C17 H30 1.083196
C18 C19 1.369309
C18 H29 1.083125
C19 C21 1.409114
C19 H20 1.080108
C21 C22 1.416247
C22 C23 1.409705
C23 H24 1.080244
U31 B34 2.510705
U31 B33 2.509824
U31 B32 2.509317
B32 H46 1.249519
B32 H35 1.247563
B32 H36 1.244990
B32 H45 1.196036
B33 H44 1.248976
B33 H42 1.247277
B33 H43 1.245835
B33 H41 1.196043
B34 H39 1.248131
B34 H40 1.247481
B34 H38 1.246609
B34 H37 1.196014

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -6.558721 6.271258 -0.287463
y 70.351425 -67.326840 3.024585
z -1.794977 1.694785 -0.100192
μ [Debye] 7.7266

Quadrupole moment

NUC ELEC TOTAL
xx 2202.844917 -2319.157315 -116.312398
yy 1413.249340 -1555.854114 -142.604774
zz 2213.393759 -2329.774701 -116.380942
xy 53.231706 -50.504412 2.727295
xz -0.938907 0.808140 -0.130767
yz 15.031582 -14.555405 0.476176
1/3 trace -125.099371
Anisotropy 26.693397

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 91
Occupied orbitals beta 88
Secondary orbitals alpha 803
Secondary orbitals beta 806
Number of basis functions 894

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1251.221849474 Eh
D3 Dispersion correction -0.036159715
Zero point vibrational energy 0.3612774 Eh
Thermal correction to Gibbs Free Energy 0.3048409567 Eh
Thermal correction to Energy 0.3812530622 Eh
Thermal correction to Enthalpy 0.3821938353 Eh
Gibbs energy -1250.9170085173 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


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