GENERAL INFO

Title: 6_NH2_2_MeQuinolinium_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285480
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H11N2
Calculation type: Geometry optimization Minimum
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 1.403215
C1 C2 1.364371
C1 H7 1.083684
C2 C3 1.415753
C2 H8 1.081405
C3 C4 1.412402
C3 N15 1.354927
C4 C9 1.417399
C4 C5 1.410284
C5 C6 1.360761
C5 H10 1.085061
C6 N20 1.482922
C9 C11 1.355359
C9 H13 1.083279
C11 C12 1.427506
C11 H14 1.082141
C12 C16 1.495171
C12 N15 1.307737
C16 H18 1.091332
C16 H17 1.091321
C16 H19 1.086014
N20 H23 1.021004
N20 H21 1.021003
N20 H22 1.019367

Total SCF energy

Value Units
Total Energy -496.99058619 Eh
Nuclear Repulsion 648.36273888 Eh
Electronic Energy -1145.35332507 Eh
One Electron Energy -1943.73496326 Eh
Two Electron Energy 798.38163819 Eh
Potential Energy -991.34253060 Eh
Kinetic Energy 494.35194441 Eh
Virial Ratio 2.00533758
Dispersion correction -0.007197764 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.22396 -3.59405 -4.81801
y 1.45625 -0.22145 1.23480
z 0.00045 -0.00030 0.00015
μ [Debye] 12.64221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.99058619 Eh
Final Single Point Energy -496.99937497
Nuclear Repulsion 648.36273888 Eh
Zero point vibrational energy 0.19579653 Eh
Dispersion correction -0.007197764 Eh
Total enthalpy -496.79238683 Eh
Final Gibbs free energy -496.8388408 Eh

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