GENERAL INFO

Title: u-tbut-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305331
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C24H72B6P3U
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
P1 B10 1.952504
P1 B14 1.951491
P1 C4 1.890495
P1 C5 1.889026
P2 B18 1.952123
P2 B22 1.950739
P2 C7 1.890428
P2 C6 1.888669
P3 B26 1.953541
P3 B30 1.952011
P3 C9 1.890928
P3 C8 1.889355
C4 C98 1.549307
C4 C94 1.545625
C4 C102 1.543553
C5 C90 1.548877
C5 C86 1.545712
C5 C82 1.543373
C6 C42 1.548826
C6 C38 1.545717
C6 C34 1.543405
C7 C54 1.549366
C7 C50 1.545579
C7 C46 1.543518
C8 C78 1.548735
C8 C74 1.545685
C8 C70 1.543398
C9 C58 1.549251
C9 C62 1.545492
C9 C66 1.543583
B10 H12 1.235352
B10 H11 1.235261
B10 H13 1.200946
B14 H17 1.236846
B14 H16 1.233264
B14 H15 1.201253
B18 H19 1.235379
B18 H20 1.234804
B18 H21 1.200974
B22 H25 1.237102
B22 H24 1.233877
B22 H23 1.201195
B26 H27 1.235549
B26 H28 1.234469
B26 H29 1.200932
B30 H33 1.236168
B30 H32 1.233605
B30 H31 1.201182
C34 H36 1.099635
C34 H37 1.096848
C34 H35 1.096257
C38 H40 1.099847
C38 H39 1.095843
C38 H41 1.094369
C42 H44 1.099648
C42 H45 1.096066
C42 H43 1.095161
C46 H48 1.099668
C46 H49 1.096725
C46 H47 1.096211
C50 H51 1.099859
C50 H53 1.095620
C50 H52 1.094375
C54 H55 1.099631
C54 H56 1.096392
C54 H57 1.094987
C58 H60 1.099618
C58 H61 1.096357
C58 H59 1.094953
C62 H64 1.099879
C62 H63 1.095601
C62 H65 1.094291
C66 H68 1.099642
C66 H69 1.096767
C66 H67 1.096178
C70 H72 1.099669
C70 H73 1.096797
C70 H71 1.096210
C74 H75 1.099818
C74 H77 1.095783
C74 H76 1.094367
C78 H79 1.099609
C78 H80 1.096044
C78 H81 1.095057
C82 H84 1.099698
C82 H85 1.096776
C82 H83 1.096195
C86 H88 1.099837
C86 H87 1.095729
C86 H89 1.094443
C90 H92 1.099573
C90 H93 1.096144
C90 H91 1.095179
C94 H95 1.099852
C94 H97 1.095620
C94 H96 1.094390
C98 H100 1.099571
C98 H101 1.096314
C98 H99 1.095014
C102 H104 1.099684
C102 H105 1.096762
C102 H103 1.096169

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 0.167886 -0.168078 -0.000192
y -0.469028 0.449190 -0.019838
z 4.619970 -4.698027 -0.078057
μ [Debye] 0.2047

Quadrupole moment

NUC ELEC TOTAL
xx 11137.723401 -11335.596379 -197.872978
yy 11149.579125 -11347.513931 -197.934806
zz 1617.913895 -1846.044082 -228.130187
xy 8.898265 -8.900233 -0.001968
xz 44.791295 -44.631328 0.159967
yz 96.724160 -96.384197 0.339963
1/3 trace -207.979324
Anisotropy 30.233347

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 163
Occupied orbitals beta 160
Secondary orbitals alpha 1001
Secondary orbitals beta 1004
Number of basis functions 1164

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpss -2607.996771710 Eh
D3 Dispersion correction -0.144842863
Zero point vibrational energy 0.9221759 Eh
Thermal correction to Gibbs Free Energy 0.8422737809 Eh
Thermal correction to Energy 0.9675946615 Eh
Thermal correction to Enthalpy 0.9685392434 Eh
Gibbs energy -2607.1544979291 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.755 (expected value: 3.750)

IR spectrum

Selected frequency :


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