GENERAL INFO

Title: TEACl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69787
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C8H20ClN
Calculation type: Geometry optimization
Method(s): DFT (b-p, ri-j, gridsize:m3)

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 1

Bond distances

Atom1 Atom2 Distance
N2 C5 1.521335
N2 C3 1.528663
N2 C4 1.533478
N2 C6 1.531130
C3 H7 1.106662
C3 C8 1.517680
C3 H18 1.127897
C4 C11 1.517499
C4 H9 1.105792
C4 H10 1.133338
C5 H13 1.107133
C5 C12 1.520655
C5 H14 1.106236
C6 H17 1.108310
C6 H16 1.105546
C6 C15 1.519803
C8 H19 1.107866
C8 H21 1.107601
C8 H20 1.110003
C11 H23 1.107694
C11 H22 1.107962
C11 H24 1.110531
C12 H25 1.107870
C12 H26 1.106939
C12 H27 1.106637
C15 H30 1.106895
C15 H28 1.107628
C15 H29 1.121858

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -0.835760 2.627673 1.791913
y -94.862608 98.201410 3.338802
z -43.653679 45.758904 2.105225
μ [Debye] 11.0180

Quadrupole moment

NUC ELEC TOTAL
xx 670.926748 -724.373179 -53.446431
yy 707.911202 -779.715054 -71.803852
zz 743.186316 -799.618279 -56.431963
xy 220.779668 -228.705634 -7.925965
xz 120.830478 -125.164826 -4.334347
yz 281.439705 -291.968692 -10.528988
1/3 trace -60.560749
Anisotropy 29.470372

Orbitals specifications

Serial 1
Label a
Occupied orbitals 46
Secondary orbitals 198
Number of basis functions 244

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -831.5055963982 Eh
Empirical dispersive energy correction -0.051345179


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