GENERAL INFO

Title: /high-field_ESIneg SalicylicAcid_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495231
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H5O3
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 C5 1.281937
O2 H15 1.031957
O2 C10 1.324098
O3 C10 1.216818
C4 C5 1.432932
C4 C10 1.489977
C4 C6 1.390827
C5 C7 1.425851
C6 C8 1.382113
C6 H11 1.084232
C7 C9 1.374800
C7 H12 1.084233
C8 C9 1.399437
C8 H13 1.083165
C9 H14 1.086531

Total SCF energy

Value Units
Total Energy -495.57356114504330 Eh
Nuclear Repulsion 492.97214374525566 Eh
Electronic Energy -988.54571002832881 Eh
One Electron Energy -1665.46828275664893 Eh
Two Electron Energy 676.92257272832012 Eh
Potential Energy -989.21912234285151 Eh
Kinetic Energy 493.64556119780821 Eh
Virial Ratio 2.00390563614622

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.628877245 5.001850614 -1.627026631
y 1.292978645 -0.919892810 0.373085834
z 0.000442537 -0.000237770 0.000204767
μ [Debye] 4.242906343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -495.57356115 Eh
Dispersion correction -0.00418977 Eh
Final Single Point Energy -495.5784733 Eh
Nuclear Repulsion 492.97214375 Eh
Zero point vibrational energy 0.10734894 Eh
Total enthalpy -495.46280445 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00733642 Eh
Rotational entropy 0.01389396 Eh
Translational entropy 0.01931828 Eh
Final entropy 0.04054865 Eh
Final Gibbs free energy -495.50335311 Eh

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