GENERAL INFO

Title: tpssh-d3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314882
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (tpssh, 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
U1 B15 2.518337
U1 B14 2.518295
U1 B16 2.518218
C2 C8 1.510639
C2 C3 1.418680
C2 C7 1.415100
C3 C9 1.510455
C3 C4 1.414835
C4 C10 1.510733
C4 C5 1.418779
C5 C11 1.510328
C5 C6 1.414582
C6 C12 1.510795
C6 C7 1.418541
C7 C13 1.510512
C8 H17 1.092896
C8 H18 1.091720
C8 H19 1.086650
C9 H32 1.096012
C9 H33 1.089315
C9 H34 1.087687
C10 H29 1.092786
C10 H30 1.091842
C10 H31 1.086722
C11 H26 1.096048
C11 H27 1.089200
C11 H28 1.087756
C12 H23 1.092547
C12 H24 1.091964
C12 H25 1.086829
C13 H20 1.096025
C13 H21 1.089230
C13 H22 1.087767
B14 H39 1.250712
B14 H41 1.250166
B14 H40 1.243668
B14 H42 1.193508
B15 H38 1.250681
B15 H35 1.250505
B15 H36 1.243470
B15 H37 1.193552
B16 H43 1.250676
B16 H46 1.250168
B16 H45 1.243441
B16 H44 1.193537

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -3.040032 6.061553 3.021521
y -0.154757 0.169029 0.014273
z -0.214848 0.417249 0.202400
μ [Debye] 7.6972

Quadrupole moment

NUC ELEC TOTAL
xx 1173.727964 -1288.513400 -114.785436
yy 1330.013915 -1435.618225 -105.604310
zz 1329.664867 -1435.336003 -105.671136
xy -0.423940 0.381287 -0.042653
xz -10.546626 9.957593 -0.589034
yz 0.359891 -0.383225 -0.023334
1/3 trace -108.686961
Anisotropy 9.204997

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 76
Occupied orbitals beta 73
Secondary orbitals alpha 668
Secondary orbitals beta 671
Number of basis functions 744

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpssh -1027.041926766 Eh
D3 Dispersion correction -0.048332159
Zero point vibrational energy 0.3865775 Eh
Thermal correction to Gibbs Free Energy 0.3316358507 Eh
Thermal correction to Energy 0.4072366822 Eh
Thermal correction to Enthalpy 0.4081812641 Eh
Gibbs energy -1026.7102909153 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


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