GENERAL INFO

Title: pbe0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314886
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, 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 B14 2.525652
U1 B16 2.525425
U1 B15 2.525059
C2 C8 1.503325
C2 C3 1.412114
C2 C7 1.409040
C3 C9 1.503088
C3 C4 1.408990
C4 C10 1.503321
C4 C5 1.412047
C5 C11 1.503153
C5 C6 1.409030
C6 C12 1.503356
C6 C7 1.412136
C7 C13 1.503232
C8 H18 1.092887
C8 H17 1.090949
C8 H19 1.087279
C9 H32 1.096065
C9 H33 1.088723
C9 H34 1.087993
C10 H30 1.092928
C10 H29 1.090752
C10 H31 1.087430
C11 H26 1.096096
C11 H27 1.088741
C11 H28 1.087955
C12 H24 1.092932
C12 H23 1.090736
C12 H25 1.087404
C13 H20 1.096048
C13 H21 1.088721
C13 H22 1.087971
B14 H39 1.248406
B14 H41 1.248219
B14 H40 1.242655
B14 H42 1.196678
B15 H38 1.247979
B15 H35 1.247950
B15 H36 1.242751
B15 H37 1.196725
B16 H43 1.248222
B16 H46 1.247967
B16 H45 1.242631
B16 H44 1.196720

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -3.417893 6.729344 3.311450
y 0.010963 -0.012272 -0.001309
z -0.008441 0.003131 -0.005310
μ [Debye] 8.4169

Quadrupole moment

NUC ELEC TOTAL
xx 1247.861935 -1363.980946 -116.119011
yy 1322.453553 -1428.208665 -105.755112
zz 1322.042435 -1427.786847 -105.744412
xy 0.501733 -0.489076 0.012658
xz 0.284618 -0.272182 0.012436
yz -0.054997 0.052331 -0.002666
1/3 trace -109.206178
Anisotropy 10.369300

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 pbe0 -1026.336608067 Eh
Zero point vibrational energy 0.3886763 Eh
Thermal correction to Gibbs Free Energy 0.3307331655 Eh
Thermal correction to Energy 0.4092820067 Eh
Thermal correction to Enthalpy 0.4102265886 Eh
Gibbs energy -1026.0058749015 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.759 (expected value: 3.750)

IR spectrum

Selected frequency :


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