GENERAL INFO

Title: tb-ipr-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305341
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H60B6P3Tb
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 7

Bond distances

Atom1 Atom2 Distance
B1 Tb88 2.741096
B1 P2 1.948170
B1 H28 1.231417
B1 H27 1.227895
B1 H29 1.201370
P2 B23 1.949289
P2 C3 1.857759
P2 C13 1.856805
C3 C4 1.541794
C3 C8 1.540852
C3 H12 1.100004
C4 H7 1.098336
C4 H6 1.096525
C4 H5 1.095305
C8 H9 1.098489
C8 H10 1.096979
C8 H11 1.096781
C13 C14 1.541581
C13 C18 1.540780
C13 H22 1.100046
C14 H17 1.098361
C14 H16 1.096374
C14 H15 1.095381
C18 H20 1.098477
C18 H21 1.096972
C18 H19 1.096845
B23 Tb88 2.746835
B23 H24 1.230503
B23 H26 1.229081
B23 H25 1.201425
H24 Tb88 2.393100
H26 Tb88 2.364687
H27 Tb88 2.372127
H28 Tb88 2.376066
B30 Tb88 2.734826
B30 P31 1.948549
B30 H57 1.231403
B30 H56 1.227668
B30 H58 1.201284
P31 B52 1.949591
P31 C32 1.857504
P31 C42 1.856891
C32 C37 1.541786
C32 C33 1.540652
C32 H41 1.100041
C33 H34 1.098545
C33 H36 1.096880
C33 H35 1.096870
C37 H40 1.098298
C37 H39 1.096721
C37 H38 1.095187
C42 C47 1.541712
C42 C43 1.540783
C42 H51 1.100040
C43 H46 1.098525
C43 H45 1.096933
C43 H44 1.096860
C47 H50 1.098270
C47 H49 1.096751
C47 H48 1.095197
B52 Tb88 2.740323
B52 H53 1.231076
B52 H55 1.228558
B52 H54 1.201238
H53 Tb88 2.373641
H55 Tb88 2.380074
H56 Tb88 2.384969
H57 Tb88 2.360894
B59 Tb88 2.744456
B59 P60 1.949651
B59 H85 1.230935
B59 H86 1.228341
B59 H87 1.201435
P60 B81 1.948345
P60 C71 1.857735
P60 C61 1.856875
C61 C62 1.541641
C61 C66 1.540749
C61 H70 1.100011
C62 H63 1.098325
C62 H65 1.096480
C62 H64 1.095365
C66 H68 1.098456
C66 H69 1.097007
C66 H67 1.096773
C71 C72 1.541688
C71 C76 1.540878
C71 H80 1.100020
C72 H73 1.098362
C72 H75 1.096411
C72 H74 1.095331
C76 H79 1.098489
C76 H77 1.096935
C76 H78 1.096836
B81 Tb88 2.736405
B81 H83 1.231211
B81 H82 1.228266
B81 H84 1.201245
H82 Tb88 2.367600
H83 Tb88 2.373459
H85 Tb88 2.387959
H86 Tb88 2.370937

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -0.176645 0.166731 -0.009914
y -0.049851 0.046005 -0.003846
z 0.314298 -0.299689 0.014609
μ [Debye] 0.0459

Quadrupole moment

NUC ELEC TOTAL
xx 8110.408746 -8272.444259 -162.035513
yy 7959.995735 -8121.982965 -161.987230
zz 1289.889658 -1481.864472 -191.974814
xy 4.625145 -4.654417 -0.029273
xz -236.430654 234.961544 -1.469110
yz 0.884647 -0.876309 0.008338
1/3 trace -171.999186
Anisotropy 30.071370

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 143
Occupied orbitals beta 137
Secondary orbitals alpha 859
Secondary orbitals beta 865
Number of basis functions 1002

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpss -2720.167500577 Eh
D3 Dispersion correction -0.123591829
Zero point vibrational energy 0.7520821 Eh
Thermal correction to Gibbs Free Energy 0.6766862879 Eh
Thermal correction to Energy 0.7929308028 Eh
Thermal correction to Enthalpy 0.7938753847 Eh
Gibbs energy -2719.4908142891 Eh
Multiplicity (from alpha-beta) 7
<S^2> 12.679 (expected value: 12.000)

IR spectrum

Selected frequency :


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