GENERAL INFO

Title: /5,10-Dihydrophenazine_Optimizations H2Phen+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328380
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H10N2
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

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 2

Bond distances

Atom1 Atom2 Distance
C1 H15 1.082610
C1 C6 1.401177
C1 C2 1.375156
C2 C3 1.395485
C2 H16 1.084228
C3 C4 1.411961
C3 N24 1.367640
C4 C5 1.395470
C4 N23 1.367499
C5 H17 1.084243
C5 C6 1.375056
C6 H18 1.082596
C7 C8 1.411961
C7 C13 1.395484
C7 N23 1.367495
C8 N24 1.367641
C8 C9 1.395476
C9 C11 1.375146
C9 H10 1.084239
C11 C12 1.401179
C11 H20 1.082604
C12 H21 1.082601
C12 C13 1.375062
C13 H22 1.084233
H14 N24 1.010190
H19 N23 1.010204

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x -2083.324437 2061.622842 -21.701596
y 391.335167 -387.258242 4.076925
z -2.098937 2.076453 -0.022484
μ [Debye] 56.1249

Quadrupole moment

NUC ELEC TOTAL
xx 46908.197402 -46467.322241 440.875161
yy 2505.111316 -2523.703133 -18.591817
zz 0.070233 -62.339404 -62.269171
xy -7785.050927 7701.183216 -83.867710
xz 50.122131 -49.513423 0.608708
yz -8.852028 8.688963 -0.163064
1/3 trace 120.004724
Anisotropy 504.171090

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 48
Occupied orbitals beta 47
Secondary orbitals alpha 446
Secondary orbitals beta 447
Number of basis functions 494

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -572.1378224094 Eh
D3 Dispersion correction -0.011217053
Multiplicity (from alpha-beta) 2
<S^2> 0.759 (expected value: 0.750)

IR spectrum

Selected frequency :


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