GENERAL INFO

Title: turbo-pbe0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314895
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H24B3U
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
C1 C2 1.396223
C1 C7 1.370089
C1 H28 1.083220
C2 C3 1.371032
C2 H27 1.083232
C3 C5 1.409277
C3 H4 1.080429
C5 C14 1.460186
C5 C6 1.416272
C6 C22 1.460030
C6 C7 1.409068
C7 H8 1.080270
C9 C10 1.395962
C9 C15 1.370289
C9 H26 1.083231
C10 C11 1.371241
C10 H25 1.083219
C11 C13 1.408929
C11 H12 1.080425
C13 C21 1.460049
C13 C14 1.416284
C14 C15 1.409036
C15 H16 1.080262
C17 C18 1.396227
C17 C23 1.371051
C17 H30 1.083219
C18 C19 1.370098
C18 H29 1.083234
C19 C21 1.409051
C19 H20 1.080255
C21 C22 1.416207
C22 C23 1.409239
C23 H24 1.080438
U31 B34 2.515919
U31 B33 2.514544
U31 B32 2.514409
B32 H46 1.248363
B32 H35 1.246887
B32 H36 1.245539
B32 H45 1.196223
B33 H44 1.247731
B33 H43 1.246701
B33 H42 1.246252
B33 H41 1.196213
B34 H40 1.247512
B34 H39 1.247173
B34 H38 1.245691
B34 H37 1.196199

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -46.741595 44.684662 -2.056933
y 52.876769 -50.555500 2.321269
z 1.770346 -1.699523 0.070823
μ [Debye] 7.8853

Quadrupole moment

NUC ELEC TOTAL
xx 1892.897939 -2021.068799 -128.170860
yy 1795.005815 -1926.259864 -131.254048
zz 2210.622398 -2327.042127 -116.419729
xy 361.807609 -348.485251 13.322358
xz 12.267612 -11.792757 0.474855
yz -15.276125 14.760107 -0.516018
1/3 trace -125.281546
Anisotropy 26.790988

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 91
Occupied orbitals beta 88
Secondary orbitals alpha 803
Secondary orbitals beta 806
Number of basis functions 894

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1251.185866357 Eh
Zero point vibrational energy 0.35848406776 Eh
Thermal correction to Gibbs Free Energy 0.3056712747 Eh
Thermal correction to Energy 0.3815158693 Eh
Thermal correction to Enthalpy 0.3824604512 Eh
Gibbs energy -1250.8801950823 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License