GENERAL INFO

Title: /high-field_ESIneg DTartaricAcid_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495189
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 1.408751
O1 H13 0.979275
O2 C8 1.400673
O2 H14 0.963788
O3 C9 1.255888
O4 H15 1.026252
O4 C10 1.318632
O5 C9 1.239561
O6 C10 1.204406
C7 H11 1.096129
C7 C9 1.551127
C7 C8 1.552118
C8 H12 1.101245
C8 C10 1.535880

Total SCF energy

Value Units
Total Energy -606.98653811776785 Eh
Nuclear Repulsion 569.81184429981352 Eh
Electronic Energy -1176.79838465287753 Eh
One Electron Energy -1977.30599427193647 Eh
Two Electron Energy 800.50760961905894 Eh
Potential Energy -1211.70011432982574 Eh
Kinetic Energy 604.71357621205777 Eh
Virial Ratio 2.00375874132006

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.320366791 -1.117273390 0.203093401
y 2.496244436 -1.667310968 0.828933469
z -0.047965205 0.063469183 0.015503978
μ [Debye] 2.169656496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -606.98653812 Eh
Dispersion correction -0.00534368 Eh
Final Single Point Energy -606.99376525 Eh
Nuclear Repulsion 569.8118443 Eh
Zero point vibrational energy 0.10461909 Eh
Total enthalpy -606.87941203 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01008412 Eh
Rotational entropy 0.01405001 Eh
Translational entropy 0.01943676 Eh
Final entropy 0.04357089 Eh
Final Gibbs free energy -606.92298293 Eh

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