GENERAL INFO

Title: Glycine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285299
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 1.499820
N1 H4 1.020957
N1 H2 1.020955
N1 H5 1.020142
C3 C6 1.521751
C3 H7 1.088288
C3 H8 1.088283
C6 O10 1.340290
C6 O9 1.184116
O10 H11 0.966959

Total SCF energy

Value Units
Total Energy -284.82438245 Eh
Nuclear Repulsion 188.90982686 Eh
Electronic Energy -473.73420931 Eh
One Electron Energy -753.42029185 Eh
Two Electron Energy 279.68608254 Eh
Potential Energy -568.34459245 Eh
Kinetic Energy 283.52021000 Eh
Virial Ratio 2.00459993
Dispersion correction -0.002225911 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.24239 3.02632 -3.21607
y -0.15108 0.64165 0.49057
z 0.00039 -0.00050 -0.00011
μ [Debye] 8.26915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -284.82438245 Eh
Final Single Point Energy -284.82742973
Nuclear Repulsion 188.90982686 Eh
Zero point vibrational energy 0.09540046 Eh
Dispersion correction -0.002225911 Eh
Total enthalpy -284.72527369 Eh
Final Gibbs free energy -284.7613041 Eh

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