GENERAL INFO

Title: nd-ipr-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305347
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H60B6NdP3
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 B53 2.788731
Nd1 B82 2.784401
Nd1 B60 2.778657
Nd1 B31 2.769151
Nd1 B24 2.758331
Nd1 B2 2.756922
Nd1 H56 2.453787
Nd1 H83 2.426418
Nd1 H54 2.412880
Nd1 H57 2.409804
Nd1 H86 2.408230
Nd1 H25 2.404093
Nd1 H29 2.403947
Nd1 H58 2.400673
Nd1 H84 2.396699
Nd1 H87 2.396021
Nd1 H27 2.386353
Nd1 H28 2.380234
B2 P3 1.952345
B2 H29 1.231050
B2 H28 1.228909
B2 H30 1.200801
P3 B24 1.954891
P3 C14 1.858671
P3 C4 1.858609
C4 C5 1.541397
C4 C9 1.540787
C4 H13 1.099941
C5 H8 1.098288
C5 H7 1.096472
C5 H6 1.095235
C9 H10 1.098421
C9 H11 1.096919
C9 H12 1.096638
C14 C15 1.541310
C14 C19 1.540744
C14 H23 1.099984
C15 H18 1.098324
C15 H17 1.096330
C15 H16 1.095317
C19 H21 1.098419
C19 H22 1.096906
C19 H20 1.096650
B24 H25 1.231522
B24 H27 1.229424
B24 H26 1.200781
B31 P32 1.953170
B31 H58 1.230832
B31 H57 1.227571
B31 H59 1.201290
P32 B53 1.953520
P32 C33 1.859095
P32 C43 1.858968
C33 C38 1.541422
C33 C34 1.540692
C33 H42 1.100020
C34 H35 1.098564
C34 H36 1.096840
C34 H37 1.096716
C38 H41 1.098366
C38 H40 1.096652
C38 H39 1.095100
C43 C48 1.541345
C43 C44 1.540624
C43 H52 1.100018
C44 H47 1.098581
C44 H45 1.096811
C44 H46 1.096774
C48 H51 1.098353
C48 H50 1.096747
C48 H49 1.095155
B53 H54 1.230020
B53 H56 1.224542
B53 H55 1.201838
B60 P61 1.949619
B60 H86 1.231128
B60 H87 1.228272
B60 H88 1.201419
P61 B82 1.951581
P61 C62 1.858632
P61 C72 1.858435
C62 C63 1.541673
C62 C67 1.540812
C62 H71 1.099997
C63 H64 1.098367
C63 H66 1.096506
C63 H65 1.095206
C67 H69 1.098491
C67 H70 1.096964
C67 H68 1.096737
C72 C73 1.541522
C72 C77 1.540787
C72 H81 1.100005
C73 H74 1.098389
C73 H76 1.096446
C73 H75 1.095396
C77 H80 1.098497
C77 H78 1.096940
C77 H79 1.096737
B82 H84 1.232444
B82 H83 1.226537
B82 H85 1.201487

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1.089632 -0.941414 0.148218
y 0.886776 -0.771287 0.115489
z 0.034662 -0.024020 0.010642
μ [Debye] 0.4784

Quadrupole moment

NUC ELEC TOTAL
xx 8132.083387 -8295.137798 -163.054410
yy 7955.573170 -8119.283162 -163.709991
zz 1307.503655 -1500.889324 -193.385669
xy -21.412949 21.692621 0.279672
xz -241.182766 239.712715 -1.470051
yz -4.047893 3.899073 -0.148820
1/3 trace -173.383357
Anisotropy 30.121665

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 139
Occupied orbitals beta 136
Secondary orbitals alpha 863
Secondary orbitals beta 866
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 -2456.684022042 Eh
D3 Dispersion correction -0.111115375
Zero point vibrational energy 0.7545128 Eh
Thermal correction to Gibbs Free Energy 0.6797904582 Eh
Thermal correction to Energy 0.7945457332 Eh
Thermal correction to Enthalpy 0.7954903151 Eh
Gibbs energy -2456.0042315838 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.759 (expected value: 3.750)

IR spectrum

Selected frequency :


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