GENERAL INFO

Title: /Gas-phase/PBE Glycine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477104
Program: Orca 5.0.3 - RELEASE
Author: Mates Torres, Eric
Formula: C2H5NO2
Calculation type: Geometry optimization Minimum
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 1.538984
C1 H3 1.099299
C1 N7 1.471003
C1 H4 1.099786
C2 O6 1.345887
C2 O5 1.210369
O6 H9 1.003764
N7 H10 1.018340
N7 H8 1.019210

Total SCF energy

Value Units
Total Energy -284.23270938 Eh
Nuclear Repulsion 178.95282293 Eh
Electronic Energy -463.18553231 Eh
One Electron Energy -742.35311825 Eh
Two Electron Energy 279.16758594 Eh
Potential Energy -567.08596960 Eh
Kinetic Energy 282.85326022 Eh
Virial Ratio 2.00487691

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.10890 3.30980 -1.79910
y 3.84294 -2.68903 1.15391
z 1.58172 -0.94629 0.63542
μ [Debye] 5.66770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -284.23270938 Eh
Dispersion correction -0.00647489 Eh
Final Single Point Energy -284.24306997 Eh
Nuclear Repulsion 178.95282293 Eh
Zero point vibrational energy 0.077581 Eh
Total enthalpy -284.15908328 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00431979 Eh
Rotational entropy 0.01205383 Eh
Translational entropy 0.01846507 Eh
Final entropy 0.03483868 Eh
Final Gibbs free energy -284.19392196 Eh

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