GENERAL INFO

Title: nd-tbut-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305333
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C24H72B6NdP3
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (tpss, 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
Nd1 B27 2.803886
Nd1 B11 2.796633
Nd1 B31 2.793716
Nd1 B19 2.790855
Nd1 B23 2.790406
Nd1 B15 2.782653
Nd1 H13 2.469332
Nd1 H29 2.445842
Nd1 H21 2.437326
Nd1 H26 2.425370
Nd1 H18 2.424705
Nd1 H34 2.413271
Nd1 H33 2.350908
Nd1 H25 2.349469
Nd1 H17 2.348230
Nd1 H28 2.345537
Nd1 H12 2.342353
Nd1 H20 2.340028
P2 B11 1.956421
P2 B15 1.956120
P2 C6 1.890616
P2 C5 1.890588
P3 B19 1.955347
P3 B23 1.954065
P3 C8 1.890598
P3 C7 1.889421
P4 B27 1.953307
P4 B31 1.952949
P4 C10 1.890142
P4 C9 1.888880
C5 C99 1.548029
C5 C95 1.545680
C5 C103 1.543616
C6 C91 1.548276
C6 C87 1.545578
C6 C83 1.543627
C7 C43 1.548443
C7 C39 1.545686
C7 C35 1.543499
C8 C55 1.548321
C8 C51 1.545654
C8 C47 1.543659
C9 C79 1.548446
C9 C75 1.545676
C9 C71 1.543498
C10 C59 1.548720
C10 C63 1.545650
C10 C67 1.543550
B11 H12 1.230427
B11 H13 1.230188
B11 H14 1.201271
B15 H18 1.233086
B15 H17 1.229526
B15 H16 1.200981
B19 H21 1.233347
B19 H20 1.230871
B19 H22 1.201009
B23 H26 1.233669
B23 H25 1.229172
B23 H24 1.201046
B27 H29 1.231755
B27 H28 1.230867
B27 H30 1.201316
B31 H34 1.234410
B31 H33 1.230045
B31 H32 1.201154
C35 H37 1.099606
C35 H38 1.096789
C35 H36 1.096130
C39 H41 1.099791
C39 H40 1.095637
C39 H42 1.094232
C43 H45 1.099619
C43 H46 1.096002
C43 H44 1.094878
C47 H49 1.099600
C47 H50 1.096767
C47 H48 1.096159
C51 H52 1.099812
C51 H54 1.095659
C51 H53 1.094276
C55 H56 1.099572
C55 H57 1.096130
C55 H58 1.094972
C59 H61 1.099578
C59 H62 1.096090
C59 H60 1.094909
C63 H65 1.099832
C63 H64 1.095612
C63 H66 1.094306
C67 H69 1.099656
C67 H70 1.096792
C67 H68 1.096191
C71 H73 1.099631
C71 H74 1.096820
C71 H72 1.096139
C75 H76 1.099845
C75 H78 1.095707
C75 H77 1.094292
C79 H80 1.099597
C79 H81 1.096050
C79 H82 1.095086
C83 H85 1.099624
C83 H86 1.096636
C83 H84 1.096112
C87 H89 1.099825
C87 H88 1.095537
C87 H90 1.094256
C91 H93 1.099614
C91 H94 1.095935
C91 H92 1.094842
C95 H96 1.099798
C95 H98 1.095537
C95 H97 1.094283
C99 H101 1.099590
C99 H102 1.096070
C99 H100 1.094863
C103 H105 1.099634
C103 H106 1.096732
C103 H104 1.096092

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -0.448477 0.411514 -0.036963
y 0.068521 -0.026301 0.042220
z 0.501853 -0.498792 0.003061
μ [Debye] 0.1428

Quadrupole moment

NUC ELEC TOTAL
xx 9951.345027 -10148.176751 -196.831724
yy 9661.508319 -9859.097520 -197.589201
zz 3893.953113 -4110.282041 -216.328928
xy 1090.156919 -1086.622431 3.534488
xz -2651.171550 2642.697706 -8.473844
yz 2965.711877 -2956.039335 9.672541
1/3 trace -203.583284
Anisotropy 29.991934

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 163
Occupied orbitals beta 160
Secondary orbitals alpha 995
Secondary orbitals beta 998
Number of basis functions 1158

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpss -2692.467610036 Eh
D3 Dispersion correction -0.146763075
Zero point vibrational energy 0.9224478 Eh
Thermal correction to Gibbs Free Energy 0.8426622783 Eh
Thermal correction to Energy 0.9678079542 Eh
Thermal correction to Enthalpy 0.9687525361 Eh
Gibbs energy -2691.6249477577 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.759 (expected value: 3.750)

IR spectrum

Selected frequency :


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