GENERAL INFO

Title: nd-ph-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305329
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C36H48B6NdP3
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
B1 Nd94 2.784822
B1 P2 1.947782
B1 H30 1.229494
B1 H29 1.228413
B1 H31 1.200027
P2 B25 1.950321
P2 C14 1.821155
P2 C3 1.820810
C3 C4 1.410621
C3 C8 1.408793
C4 C5 1.400760
C4 H13 1.089322
C5 C6 1.405487
C5 H12 1.088900
C6 C7 1.402891
C6 H11 1.088961
C7 C8 1.403767
C7 H10 1.089190
C8 H9 1.088293
C14 C15 1.410445
C14 C19 1.408820
C15 C16 1.400797
C15 H24 1.089356
C16 C17 1.405376
C16 H23 1.088909
C17 C18 1.402854
C17 H22 1.088969
C18 C19 1.403608
C18 H21 1.089235
C19 H20 1.088289
B25 Nd94 2.782271
B25 H27 1.231184
B25 H28 1.229346
B25 H26 1.199990
H27 Nd94 2.403234
H28 Nd94 2.415757
H29 Nd94 2.403503
H30 Nd94 2.423173
B32 Nd94 2.734835
B32 P33 1.963163
B32 H60 1.235762
B32 H61 1.225923
B32 H62 1.199224
P33 B56 1.960507
P33 C45 1.822743
P33 C34 1.819177
C34 C39 1.410404
C34 C35 1.408759
C35 C36 1.403433
C35 H44 1.088237
C36 C37 1.402967
C36 H43 1.089056
C37 C38 1.405245
C37 H42 1.088907
C38 C39 1.400924
C38 H41 1.088788
C39 H40 1.089024
C45 C50 1.410172
C45 C46 1.407956
C46 C47 1.403629
C46 H55 1.088146
C47 C48 1.402828
C47 H54 1.088860
C48 C49 1.405058
C48 H53 1.088888
C49 C50 1.400766
C49 H52 1.088885
C50 H51 1.089306
B56 Nd94 2.749029
B56 H59 1.229488
B56 H58 1.225273
B56 H57 1.199538
H58 Nd94 2.407722
H59 Nd94 2.442151
H60 Nd94 2.403776
H61 Nd94 2.393071
B63 Nd94 2.753467
B63 P64 1.959868
B63 H93 1.236509
B63 H92 1.226511
B63 H91 1.199763
P64 B87 1.955334
P64 C76 1.822266
P64 C65 1.819779
C65 C66 1.410322
C65 C70 1.408811
C66 C67 1.401015
C66 H75 1.089027
C67 C68 1.405202
C67 H74 1.088817
C68 C69 1.403058
C68 H73 1.088935
C69 C70 1.403462
C69 H72 1.089126
C70 H71 1.088421
C76 C77 1.410281
C76 C81 1.407854
C77 C78 1.400612
C77 H86 1.089392
C78 C79 1.405114
C78 H85 1.088907
C79 C80 1.402829
C79 H84 1.088913
C80 C81 1.403721
C80 H83 1.088889
C81 H82 1.088307
B87 Nd94 2.757708
B87 H90 1.231045
B87 H89 1.227097
B87 H88 1.199379
H89 Nd94 2.385575
H90 Nd94 2.435518
H92 Nd94 2.386575
H93 Nd94 2.420979

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 7.861055 -8.281467 -0.420412
y 6.971164 -7.245772 -0.274609
z 1.816777 -1.869257 -0.052480
μ [Debye] 1.2833

Quadrupole moment

NUC ELEC TOTAL
xx 16248.197375 -16459.430125 -211.232751
yy 16494.605168 -16704.553917 -209.948749
zz 2338.346607 -2589.576269 -251.229662
xy -1509.471833 1505.894968 -3.576865
xz 473.320725 -472.426258 0.894467
yz -379.192285 378.502879 -0.689405
1/3 trace -224.137054
Anisotropy 41.169960

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 187
Occupied orbitals beta 184
Secondary orbitals alpha 995
Secondary orbitals beta 998
Number of basis functions 1182

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpss -3134.992312371 Eh
D3 Dispersion correction -0.109916141
Zero point vibrational energy 0.7326025 Eh
Thermal correction to Gibbs Free Energy 0.6568653031 Eh
Thermal correction to Energy 0.7759968869 Eh
Thermal correction to Enthalpy 0.7769414688 Eh
Gibbs energy -3134.3354470679 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.759 (expected value: 3.750)

IR spectrum

Selected frequency :


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