GENERAL INFO

Title: GABA_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285304
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 1.330984
O1 H16 0.964880
O2 C7 1.199115
N3 C6 1.511067
N3 H15 1.020390
N3 H14 1.020390
N3 H17 1.019466
C4 C5 1.522107
C4 C6 1.514516
C4 H9 1.093051
C4 H8 1.093050
C5 C7 1.513086
C5 H10 1.092200
C5 H11 1.092197
C6 H12 1.089271
C6 H13 1.089271

Total SCF energy

Value Units
Total Energy -363.47603102 Eh
Nuclear Repulsion 313.63543261 Eh
Electronic Energy -677.11146363 Eh
One Electron Energy -1105.67688631 Eh
Two Electron Energy 428.56542268 Eh
Potential Energy -725.16957608 Eh
Kinetic Energy 361.69354506 Eh
Virial Ratio 2.00492817
Dispersion correction -0.004380934 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.70712 6.69085 -5.01627
y -1.92035 1.58366 -0.33669
z -0.00024 0.00017 -0.00007
μ [Debye] 12.77904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -363.47603102 Eh
Final Single Point Energy -363.48139882
Nuclear Repulsion 313.63543261 Eh
Zero point vibrational energy 0.15336361 Eh
Dispersion correction -0.004380934 Eh
Total enthalpy -363.31876045 Eh
Final Gibbs free energy -363.36083083 Eh

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