GENERAL INFO

Title: SalicyclicAcid_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285164
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H7O3
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 1.319690
O1 H15 0.960840
O2 C10 1.294583
O2 H16 0.964080
O3 C10 1.301237
O3 H17 0.968056
C4 C5 1.425805
C4 C6 1.425573
C4 C10 1.408074
C5 C7 1.399984
C6 C8 1.357302
C6 H11 1.084317
C7 C9 1.368221
C7 H12 1.081075
C8 C9 1.409404
C8 H13 1.080266
C9 H14 1.082555

Total SCF energy

Value Units
Total Energy -496.43489699 Eh
Nuclear Repulsion 514.39499723 Eh
Electronic Energy -1010.82989422 Eh
One Electron Energy -1682.08631849 Eh
Two Electron Energy 671.25642427 Eh
Potential Energy -990.53227535 Eh
Kinetic Energy 494.09737836 Eh
Virial Ratio 2.00473089
Dispersion correction -0.004966109 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.49078 -3.69493 -1.20415
y -2.46214 1.48825 -0.97389
z 0.00000 0.00000 0.00000
μ [Debye] 3.93645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.43489699 Eh
Final Single Point Energy -496.44146457
Nuclear Repulsion 514.39499723 Eh
Zero point vibrational energy 0.13421464 Eh
Dispersion correction -0.004966109 Eh
Total enthalpy -496.29801273 Eh
Final Gibbs free energy -496.34013048 Eh

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