GENERAL INFO

Title: verdazyl
Browse item: https://iochem.udg.edu:443/browse/handle/100/12
Program: TURBOMOLE 6.4
Author: Otten, Edwin
Formula: C 8 H 12 N 8 O 2
Calculation type: Geometry optimization
Method(s): U-DFT (pbe0, 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 d2h
Symmetry operators: c2(z)
c2(x)
mirror plane sigma(xy)
Charge 0
Multiplicity 3

Bond distances

Atom1 Atom2 Distance
C1 C2 1.491564
C1 N6 1.321092
C1 N5 1.321092
C2 N8 1.321092
C2 N7 1.321092
C3 N10 1.380159
C3 N9 1.380159
C3 O13 1.211850
C4 N12 1.380159
C4 N11 1.380159
C4 O14 1.211850
N5 N9 1.343518
N6 N10 1.343518
N7 N11 1.343518
N8 N12 1.343518
N9 C15 1.444974
N10 C16 1.444974
N11 C17 1.444974
N12 C18 1.444974
C15 H25 1.091156
C15 H23 1.091156
C15 H19 1.085962
C16 H24 1.091156
C16 H26 1.091156
C16 H20 1.085962
C17 H27 1.091156
C17 H29 1.091156
C17 H21 1.085962
C18 H28 1.091156
C18 H30 1.091156
C18 H22 1.085962

JOB |

Population analysis

MULLIKEN charges from total density

Unpaired electrons from D(alpha)-D(beta)

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 0.000000 0.000000 0.000000
y 0.000000 0.000000 0.000000
z 0.000000 0.000000 0.000000
μ [Debye] 0.0000

Quadrupole moment

NUC ELEC TOTAL
xx 1115.083354 -1181.868272 -66.784918
yy 22.508857 -97.671286 -75.162429
zz 4156.429706 -4244.841423 -88.411717
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz 0.000000 0.000000 0.000000
1/3 trace -76.786354
Anisotropy 18.887096

Orbitals specifications

Serial 1 2 3 4 5 6 7 8
Label ag b1g b2g b3g au b1u b2u b3u
Occupied orbitals alpha 16 3 11 4 3 15 4 11
Occupied orbitals beta 16 2 11 4 2 15 4 11
Secondary orbitals alpha 100 43 84 54 43 101 54 84
Secondary orbitals beta 100 44 84 54 44 101 54 84
Number of basis functions 116 46 95 58 46 116 58 95


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