GENERAL INFO

Title: Glycine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285300
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 1.493915
N1 H2 1.041412
N1 H5 1.017822
N1 H4 1.017821
C3 C6 1.524224
C3 H8 1.087558
C3 H7 1.087555
C6 O10 1.307471
C6 O9 1.202300
O10 H11 0.967429

Total SCF energy

Value Units
Total Energy -284.83334445 Eh
Nuclear Repulsion 189.88081987 Eh
Electronic Energy -474.71416432 Eh
One Electron Energy -755.30439883 Eh
Two Electron Energy 280.59023451 Eh
Potential Energy -568.35776801 Eh
Kinetic Energy 283.52442356 Eh
Virial Ratio 2.00461661
Dispersion correction -0.002086836 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.93264 -2.70200 2.23064
y -1.95383 1.23696 -0.71687
z 0.00046 -0.00045 0.00001
μ [Debye] 5.95544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -284.83334445 Eh
Final Single Point Energy -284.83627611
Nuclear Repulsion 189.88081987 Eh
Zero point vibrational energy 0.09549818 Eh
Dispersion correction -0.002086836 Eh
Total enthalpy -284.73436195 Eh
Final Gibbs free energy -284.76927588 Eh

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