GENERAL INFO

Title: quinaldic-acid_H2O_0_ACN_1_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280359
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C12H11N2O2
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 1.418461
C1 C2 1.366110
C1 H17 1.083141
C2 C3 1.411175
C2 H7 1.081340
C3 C4 1.415521
C3 N15 1.364720
C4 C5 1.419739
C4 C8 1.406303
C5 C6 1.362998
C5 H9 1.083263
C6 H10 1.082660
C8 C11 1.376976
C8 H13 1.084237
C11 C12 1.391239
C11 H14 1.079826
C12 C18 1.509049
C12 N15 1.327146
N15 H16 1.038529
C18 O20 1.330375
C18 O19 1.197508
O20 H21 0.967683
N22 C23 1.146312
C23 C24 1.458047
C24 H27 1.089926
C24 H26 1.089854
C24 H25 1.089852

Total SCF energy

Value Units
Total Energy -724.15069379 Eh
Nuclear Repulsion 990.92918659 Eh
Electronic Energy -1715.07988038 Eh
One Electron Energy -2931.95483787 Eh
Two Electron Energy 1216.87495749 Eh
Potential Energy -1445.10096959 Eh
Kinetic Energy 720.95027580 Eh
Virial Ratio 2.00443917
Dispersion correction -0.058132424 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.62905 -2.47993 0.14912
y -7.33982 7.09324 -0.24658
z -0.00037 0.00027 -0.00010
μ [Debye] 0.73247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -724.15069379 Eh
Final Single Point Energy -724.20942703
Nuclear Repulsion 990.92918659 Eh
Zero point vibrational energy 0.21271931 Eh
Dispersion correction -0.058132424 Eh
Total enthalpy -723.9807618 Eh
Final Gibbs free energy -724.03715231 Eh

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