GENERAL INFO

Title: Glycine_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285298
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C2H6NO2
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
N1 C3 1.491393
N1 H4 1.047306
N1 H5 1.017760
N1 H2 1.017760
C3 C6 1.536909
C3 H7 1.088450
C3 H8 1.088449
C6 O10 1.309246
C6 O9 1.199211
O10 H11 0.962288

Total SCF energy

Value Units
Total Energy -284.82109597 Eh
Nuclear Repulsion 189.90645040 Eh
Electronic Energy -474.72754638 Eh
One Electron Energy -755.22807391 Eh
Two Electron Energy 280.50052754 Eh
Potential Energy -568.33157433 Eh
Kinetic Energy 283.51047836 Eh
Virial Ratio 2.00462282
Dispersion correction -0.002143819 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.44733 -2.78698 2.66035
y -3.49766 1.65353 -1.84413
z 0.00001 0.00001 0.00002
μ [Debye] 8.22784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -284.82109597 Eh
Final Single Point Energy -284.8240939
Nuclear Repulsion 189.9064504 Eh
Zero point vibrational energy 0.09513969 Eh
Dispersion correction -0.002143819 Eh
Total enthalpy -284.72253652 Eh
Final Gibbs free energy -284.7573993 Eh

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