GENERAL INFO

Title: TEA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69779
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C8H20N
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 1
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.529559
N1 C4 1.529232
N1 C3 1.528959
N1 C5 1.529103
C2 H6 1.105675
C2 C7 1.519233
C2 H17 1.105255
C3 C10 1.519533
C3 H8 1.105834
C3 H9 1.105736
C4 C11 1.519362
C4 H13 1.105582
C4 H12 1.105967
C5 C14 1.519336
C5 H15 1.105617
C5 H16 1.105726
C7 H18 1.107673
C7 H20 1.106673
C7 H19 1.106854
C10 H21 1.107545
C10 H22 1.106809
C10 H23 1.106730
C11 H24 1.107587
C11 H25 1.106914
C11 H26 1.107035
C14 H27 1.107501
C14 H29 1.106766
C14 H28 1.106746

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x 26.414304 -26.061039 0.353265
y -28.863248 28.479429 -0.383820
z 0.007236 -0.005538 0.001697
μ [Debye] 1.3259

Quadrupole moment

NUC ELEC TOTAL
xx 587.933424 -621.822519 -33.889095
yy 178.369960 -216.880323 -38.510363
zz 572.776822 -606.827556 -34.050734
xy -39.662661 39.194066 -0.468595
xz 0.649683 -0.644867 0.004816
yz -14.160322 14.002687 -0.157634
1/3 trace -35.483397
Anisotropy 4.622622

Orbitals specifications

Serial 1
Label a
Occupied orbitals 37
Secondary orbitals 189
Number of basis functions 226

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -371.1949804366 Eh
Empirical dispersive energy correction -0.044930938


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