GENERAL INFO

Title: /5,10-Dihydrophenazine_Optimizations HPhen
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328379
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H9N2
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 0
Multiplicity 2

Bond distances

Atom1 Atom2 Distance
C1 C6 1.396602
C1 C2 1.376644
C1 H14 1.083513
C2 C3 1.407709
C2 H15 1.083393
C3 N23 1.351508
C3 C4 1.421581
C4 N22 1.370901
C4 C5 1.390566
C5 C6 1.383116
C5 H16 1.085734
C6 H17 1.083358
C7 C13 1.390582
C7 C8 1.421591
C7 N22 1.370895
C8 C9 1.407710
C8 N23 1.351495
C9 C11 1.376646
C9 H10 1.083388
C11 C12 1.396601
C11 H19 1.083510
C12 C13 1.383129
C12 H20 1.083364
C13 H21 1.085719
H18 N22 1.006740

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -2063.906153 2063.247843 -0.658310
y 391.135318 -390.015524 1.119794
z -0.372312 0.361993 -0.010319
μ [Debye] 3.3017

Quadrupole moment

NUC ELEC TOTAL
xx 46517.002215 -46541.053095 -24.050880
yy 2502.925605 -2546.888149 -43.962544
zz 0.209832 -64.403725 -64.193893
xy -7791.962038 7765.398859 -26.563180
xz 15.293895 -14.941200 0.352695
yz -7.323768 7.108173 -0.215595
1/3 trace -44.069106
Anisotropy 57.670979

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 48
Occupied orbitals beta 47
Secondary orbitals alpha 440
Secondary orbitals beta 441
Number of basis functions 488

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -571.7409378373 Eh
D3 Dispersion correction -0.010439034
Multiplicity (from alpha-beta) 2
<S^2> 0.775 (expected value: 0.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License