GENERAL INFO

Title: u-et-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305335
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H48B6P3U
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 P2 1.945283
B1 H23 1.234665
B1 H21 1.224640
B1 H22 1.202729
P2 B17 1.944593
P2 C10 1.842750
P2 C3 1.842612
C3 C4 1.538386
C3 H9 1.099028
C3 H8 1.098981
C4 H7 1.097320
C4 H5 1.095906
C4 H6 1.095759
C10 C11 1.538442
C10 H16 1.099003
C10 H15 1.098946
C11 H13 1.097300
C11 H14 1.096106
C11 H12 1.095877
B17 H19 1.232318
B17 H18 1.228402
B17 H20 1.202552
B24 U70 2.698036
B24 P25 1.958350
B24 H45 1.236158
B24 H44 1.233740
B24 H46 1.201085
P25 B40 1.958727
P25 C26 1.841991
P25 C33 1.841418
C26 C28 1.537898
C26 H32 1.098716
C26 H27 1.098549
C28 H31 1.097102
C28 H29 1.095871
C28 H30 1.095698
C33 C34 1.537757
C33 H39 1.098889
C33 H38 1.098741
C34 H36 1.097104
C34 H35 1.095690
C34 H37 1.095488
B40 U70 2.730451
B40 H41 1.234937
B40 H43 1.227006
B40 H42 1.201695
B47 U70 2.714683
B47 P48 1.955883
B47 H67 1.236542
B47 H69 1.233263
B47 H68 1.201244
P48 B63 1.956775
P48 C49 1.842491
P48 C56 1.841845
C49 C51 1.537795
C49 H55 1.098738
C49 H50 1.098684
C51 H52 1.097171
C51 H53 1.096012
C51 H54 1.095625
C56 C57 1.537558
C56 H61 1.098892
C56 H62 1.098877
C57 H59 1.097189
C57 H60 1.095615
C57 H58 1.095479
B63 H66 1.234922
B63 H65 1.221528
B63 H64 1.202569

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 4.489534 -4.154960 0.334574
y 3.249975 -3.007169 0.242806
z -0.517146 0.504306 -0.012840
μ [Debye] 1.0512

Quadrupole moment

NUC ELEC TOTAL
xx 5198.118256 -5338.620949 -140.502693
yy 5193.236258 -5331.679620 -138.443362
zz 901.541588 -1069.919122 -168.377534
xy 25.635414 -25.887109 -0.251695
xz -8.901428 8.697309 -0.204119
yz 10.105307 -9.812229 0.293078
1/3 trace -149.107863
Anisotropy 28.969361

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 115
Occupied orbitals beta 112
Secondary orbitals alpha 737
Secondary orbitals beta 740
Number of basis functions 852

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpss -2136.414856388 Eh
D3 Dispersion correction -0.082754889
Zero point vibrational energy 0.5862848 Eh
Thermal correction to Gibbs Free Energy 0.5184345398 Eh
Thermal correction to Energy 0.6196952434 Eh
Thermal correction to Enthalpy 0.6206398253 Eh
Gibbs energy -2135.8964218482 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.755 (expected value: 3.750)

IR spectrum

Selected frequency :


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