GENERAL INFO

Title: quinaldic-acid_H2O_1_ACN_1_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280354
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C12H13N2O3
Calculation type: Geometry optimization
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 1.417471
C1 C2 1.366602
C1 H17 1.083155
C2 C3 1.410781
C2 H7 1.081113
C3 C4 1.414068
C3 N15 1.366453
C4 C5 1.419184
C4 C8 1.408088
C5 C6 1.363464
C5 H9 1.083320
C6 H10 1.082672
C8 C11 1.375139
C8 H13 1.084290
C11 C12 1.392763
C11 H14 1.079783
C12 C18 1.513946
C12 N15 1.325678
N15 H16 1.035962
C18 O20 1.311636
C18 O19 1.205075
O20 H21 0.998413
N22 C23 1.146349
C23 C24 1.458517
C24 H25 1.089839
C24 H26 1.089833
C24 H27 1.089822
O28 H30 0.961005
O28 H29 0.959906

Total SCF energy

Value Units
Total Energy -800.63200554 Eh
Nuclear Repulsion 1109.10607692 Eh
Electronic Energy -1909.73808246 Eh
One Electron Energy -3273.03988055 Eh
Two Electron Energy 1363.30179809 Eh
Potential Energy -1597.75274922 Eh
Kinetic Energy 797.12074368 Eh
Virial Ratio 2.00440493
Dispersion correction -0.060384198 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.84977 2.52475 -0.32502
y -7.18924 6.41643 -0.77281
z 0.28867 0.03291 0.32158
μ [Debye] 2.28238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -800.63200554 Eh
Final Single Point Energy -800.7097361
Nuclear Repulsion 1109.10607692 Eh
Zero point vibrational energy 0.23679879 Eh
Dispersion correction -0.060384198 Eh
Total enthalpy -800.43706769 Eh
Final Gibbs free energy -800.50012399 Eh

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