GENERAL INFO

Title: 2-hydroxyquinoline_H2O_1_ACN_0_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280382
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H10NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.409413
C1 C2 1.373732
C1 H17 1.083170
C2 C3 1.401340
C2 H7 1.082927
C3 C4 1.405283
C3 N15 1.382944
C4 C8 1.419777
C4 C5 1.412787
C5 C6 1.369199
C5 H9 1.083545
C6 H10 1.082415
C8 C11 1.364227
C8 H13 1.084358
C11 C12 1.409053
C11 H14 1.082151
C12 O18 1.323652
C12 N15 1.322977
N15 H16 1.032564
O18 H19 0.963303
O20 H22 0.960922
O20 H21 0.960920

Total SCF energy

Value Units
Total Energy -554.36689660 Eh
Nuclear Repulsion 670.01594168 Eh
Electronic Energy -1224.38283827 Eh
One Electron Energy -2066.88027587 Eh
Two Electron Energy 842.49743760 Eh
Potential Energy -1106.25392704 Eh
Kinetic Energy 551.88703044 Eh
Virial Ratio 2.00449343
Dispersion correction -0.045905434 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.33660 -1.07976 -1.41636
y 3.10120 -3.17454 -0.07335
z 0.00080 -0.00037 0.00042
μ [Debye] 3.60494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.3668966 Eh
Final Single Point Energy -554.41327342
Nuclear Repulsion 670.01594168 Eh
Zero point vibrational energy 0.17966415 Eh
Dispersion correction -0.045905434 Eh
Total enthalpy -554.2211873 Eh
Final Gibbs free energy -554.26875912 Eh

Report data Creative Commons License
This HTML file Creative Commons License