GENERAL INFO

Title: turbo-pbe0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314891
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H24B3U
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
C1 C2 1.392614
C1 C7 1.374723
C1 H28 1.083611
C2 C3 1.373918
C2 H27 1.083268
C3 C5 1.402857
C3 H4 1.080859
C5 C14 1.455732
C5 C6 1.409895
C6 C22 1.457124
C6 C7 1.402963
C7 H8 1.080778
C9 C10 1.397031
C9 C15 1.387918
C9 H26 1.081933
C10 C11 1.386734
C10 H25 1.082553
C11 C13 1.416506
C11 H12 1.079537
C13 C21 1.455759
C13 C14 1.416107
C14 C15 1.417047
C15 H16 1.079679
C17 C18 1.392996
C17 C23 1.374614
C17 H30 1.083607
C18 C19 1.373755
C18 H29 1.083293
C19 C21 1.403395
C19 H20 1.080974
C21 C22 1.409990
C22 C23 1.403284
C23 H24 1.080779
U31 B38 2.514399
U31 B32 2.512143
U31 B35 2.509529
B32 H45 1.250459
B32 H33 1.248135
B32 H34 1.244551
B32 H46 1.195158
B35 H43 1.250785
B35 H36 1.247841
B35 H37 1.246043
B35 H44 1.195098
B38 H40 1.251202
B38 H39 1.245928
B38 H41 1.245278
B38 H42 1.195525

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -59.155988 56.472233 -2.683755
y 42.807765 -41.217442 1.590323
z 6.357941 -6.106752 0.251188
μ [Debye] 7.9548

Quadrupole moment

NUC ELEC TOTAL
xx 3650.312829 -3785.155420 -134.842592
yy 952.869428 -1079.471290 -126.601862
zz 2179.261346 -2297.621553 -118.360207
xy 575.118603 -562.932587 12.186016
xz 119.746264 -118.240960 1.505303
yz -191.632107 190.512272 -1.119835
1/3 trace -126.601554
Anisotropy 25.686741

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 -1251.199049223 Eh
Zero point vibrational energy 0.35863641968 Eh
Thermal correction to Gibbs Free Energy 0.3061778448 Eh
Thermal correction to Energy 0.3812225918 Eh
Thermal correction to Enthalpy 0.3821671737 Eh
Gibbs energy -1250.8928713782 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


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