GENERAL INFO

Title: 6_NH2_2_MeQuinolinium_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285481
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H11N2
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.425580
C1 C2 1.360740
C1 H7 1.082992
C2 C3 1.403767
C2 H8 1.083159
C3 C4 1.406614
C3 N15 1.371185
C4 C9 1.416317
C4 C5 1.402113
C5 C6 1.383870
C5 H10 1.082563
C6 N21 1.353704
C9 C11 1.365926
C9 H13 1.083273
C11 C12 1.401440
C11 H14 1.080659
C12 C17 1.490211
C12 N15 1.326073
N15 H16 1.010907
C17 H18 1.090194
C17 H19 1.090181
C17 H20 1.088706
N21 H23 1.001457
N21 H22 1.001150

Total SCF energy

Value Units
Total Energy -497.03267406 Eh
Nuclear Repulsion 651.48270643 Eh
Electronic Energy -1148.51538048 Eh
One Electron Energy -1948.93737152 Eh
Two Electron Energy 800.42199104 Eh
Potential Energy -991.41682861 Eh
Kinetic Energy 494.38415456 Eh
Virial Ratio 2.00535721
Dispersion correction -0.007251157 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.91083 3.25083 -0.66000
y -0.70324 0.34183 -0.36141
z 0.00034 -0.00028 0.00006
μ [Debye] 1.91262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -497.03267406 Eh
Final Single Point Energy -497.04150403
Nuclear Repulsion 651.48270643 Eh
Zero point vibrational energy 0.19457551 Eh
Dispersion correction -0.007251157 Eh
Total enthalpy -496.83621518 Eh
Final Gibbs free energy -496.88153422 Eh

Report data Creative Commons License
This HTML file Creative Commons License