GENERAL INFO

Title: /high-field_ESIneg DTartaricAcid_C5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495190
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H5O6
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
O1 C7 1.401904
O1 H13 0.970824
O2 H14 0.974544
O2 C8 1.412695
O3 C9 1.233355
O4 C10 1.332412
O4 H15 0.984907
O5 C9 1.267873
O6 C10 1.203681
C7 H11 1.100715
C7 C9 1.550996
C7 C8 1.535852
C8 H12 1.089778
C8 C10 1.538032

Total SCF energy

Value Units
Total Energy -606.97753003311618 Eh
Nuclear Repulsion 580.99964644920942 Eh
Electronic Energy -1187.97717649451761 Eh
One Electron Energy -1999.93946880440603 Eh
Two Electron Energy 811.96229230988843 Eh
Potential Energy -1211.70589632271299 Eh
Kinetic Energy 604.72836628959681 Eh
Virial Ratio 2.00371929591681

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.081827221 -1.111746736 -0.029919515
y 2.052179022 -1.477473318 0.574705704
z 2.051011142 -1.407050225 0.643960917
μ [Debye] 2.195188768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -606.97753003 Eh
Dispersion correction -0.00562858 Eh
Final Single Point Energy -606.99033468 Eh
Nuclear Repulsion 580.99964645 Eh
Zero point vibrational energy 0.105694 Eh
Total enthalpy -606.87482656 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01028578 Eh
Rotational entropy 0.01394689 Eh
Translational entropy 0.01943676 Eh
Final entropy 0.04366943 Eh
Final Gibbs free energy -606.918496 Eh

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