GENERAL INFO

Title: TEAOCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69782
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C9H20N2O
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
N1 C4 1.514988
N1 C2 1.533150
N1 C5 1.529172
N1 C3 1.528852
C2 H17 1.115699
C2 H6 1.106223
C2 C7 1.517420
C3 C10 1.517317
C3 H8 1.105752
C3 H9 1.113194
C4 H13 1.106924
C4 C11 1.520928
C4 H12 1.106283
C5 H16 1.106131
C5 H15 1.107803
C5 C14 1.523851
C7 H19 1.109192
C7 H20 1.108527
C7 H18 1.107692
C10 H23 1.108932
C10 H21 1.107482
C10 H22 1.108310
C11 H24 1.107570
C11 H25 1.106303
C11 H26 1.106224
C14 H27 1.107395
C14 H28 1.107173
C14 H29 1.115700
N30 C31 1.211123
C31 O32 1.224099

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 81.581962 -80.995495 0.586467
y -63.402948 67.544631 4.141683
z -70.812417 72.619735 1.807318
μ [Debye] 11.5821

Quadrupole moment

NUC ELEC TOTAL
xx 699.636317 -752.348638 -52.712320
yy 918.833048 -995.062050 -76.229002
zz 700.440167 -761.379285 -60.939118
xy -2.117859 4.882663 2.764803
xz -7.628470 5.400682 -2.227787
yz 211.269017 -220.694245 -9.425229
1/3 trace -63.293480
Anisotropy 27.047623

Orbitals specifications

Serial 1
Label a
Occupied orbitals 48
Secondary orbitals 220
Number of basis functions 268

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -539.3513298303 Eh
Empirical dispersive energy correction -0.055600900


Report data Creative Commons License
This HTML file Creative Commons License