GENERAL INFO

Title: GABA_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285302
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H10NO2
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
O1 C7 1.316038
O1 H16 0.961333
O2 C7 1.213941
N3 C6 1.498416
N3 H14 1.061531
N3 H15 1.017201
N3 H17 1.016594
C4 C5 1.530750
C4 C6 1.525950
C4 H9 1.093307
C4 H8 1.090113
C5 C7 1.513046
C5 H10 1.095113
C5 H11 1.091959
C6 H12 1.089517
C6 H13 1.087841

Total SCF energy

Value Units
Total Energy -363.48982058 Eh
Nuclear Repulsion 330.82181201 Eh
Electronic Energy -694.31163259 Eh
One Electron Energy -1139.20918040 Eh
Two Electron Energy 444.89754781 Eh
Potential Energy -725.18838347 Eh
Kinetic Energy 361.69856289 Eh
Virial Ratio 2.00495235
Dispersion correction -0.005195175 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.66948 5.46503 -2.20445
y 4.27725 -3.53698 0.74027
z 0.30330 -0.14487 0.15843
μ [Debye] 5.92446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -363.48982058 Eh
Final Single Point Energy -363.49598372
Nuclear Repulsion 330.82181201 Eh
Zero point vibrational energy 0.15359588 Eh
Dispersion correction -0.005195175 Eh
Total enthalpy -363.33393423 Eh
Final Gibbs free energy -363.37383064 Eh

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