GENERAL INFO

Title: /Gas-phase/PBE TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477106
Program: Orca 5.0.3 - RELEASE
Author: Mates Torres, Eric
Formula: C2H2O2
Calculation type: Geometry optimization
Method: DFT ( PBE )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.494565
C1 H4 1.123075
C1 H3 1.123079
C1 O6 1.330720
C2 O5 1.151591

Total SCF energy

Value Units
Total Energy -227.61818177 Eh
Nuclear Repulsion 104.08093293 Eh
Electronic Energy -331.69911471 Eh
One Electron Energy -516.23689781 Eh
Two Electron Energy 184.53778310 Eh
Potential Energy -454.38347029 Eh
Kinetic Energy 226.76528852 Eh
Virial Ratio 2.00376113

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.99672 0.74971 -1.24702
y -0.11561 0.20415 0.08854
z -2.46019 2.71573 0.25555
μ [Debye] 3.24335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -227.61818177 Eh
Dispersion correction -0.00301225 Eh
Final Single Point Energy -227.62119137 Eh
Nuclear Repulsion 104.08093293 Eh
Zero point vibrational energy 0.03417059 Eh
Total enthalpy -227.58227201 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0014632 Eh
Rotational entropy 0.01111415 Eh
Translational entropy 0.01810064 Eh
Final entropy 0.03067798 Eh
Final Gibbs free energy -227.61294999 Eh

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