GENERAL INFO

Title: /high-field_ESIneg DTartaricAcid_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495188
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H5O6
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
O1 C7 1.400625
O1 H13 0.970520
O2 H14 0.970495
O2 C8 1.400635
O3 C9 1.226631
O4 H15 1.194871
O4 C10 1.278758
O5 H15 1.196364
O5 C9 1.278619
O6 C10 1.226562
C7 H11 1.100244
C7 C9 1.551113
C7 C8 1.541684
C8 H12 1.100244
C8 C10 1.551055

Total SCF energy

Value Units
Total Energy -606.98797906193215 Eh
Nuclear Repulsion 570.53342475850150 Eh
Electronic Energy -1177.52140653405172 Eh
One Electron Energy -1978.85343728196267 Eh
Two Electron Energy 801.33203074791095 Eh
Potential Energy -1211.67461568163321 Eh
Kinetic Energy 604.68663661970106 Eh
Virial Ratio 2.00380584306459

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.000602097 -0.002152749 -0.002754846
y 2.015577644 -1.684546907 0.331030737
z 0.000146376 -0.000036912 0.000109464
μ [Debye] 0.841442448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -606.98797906 Eh
Dispersion correction -0.00511946 Eh
Final Single Point Energy -606.99585348 Eh
Nuclear Repulsion 570.53342476 Eh
Zero point vibrational energy 0.10072534 Eh
Total enthalpy -606.88569638 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00951222 Eh
Rotational entropy 0.01404326 Eh
Translational entropy 0.01943676 Eh
Final entropy 0.04299224 Eh
Final Gibbs free energy -606.92868862 Eh

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