GENERAL INFO

Title: GABA_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285303
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 1.312499
O1 H16 0.966369
O2 C7 1.219933
N3 C6 1.499730
N3 H14 1.058941
N3 H15 1.017296
N3 H17 1.016645
C4 C5 1.529371
C4 C6 1.524996
C4 H9 1.093623
C4 H8 1.090069
C5 C7 1.504516
C5 H10 1.094696
C5 H11 1.089742
C6 H12 1.089515
C6 H13 1.087891

Total SCF energy

Value Units
Total Energy -363.49810203 Eh
Nuclear Repulsion 330.79475104 Eh
Electronic Energy -694.29285308 Eh
One Electron Energy -1139.25635872 Eh
Two Electron Energy 444.96350564 Eh
Potential Energy -725.20569775 Eh
Kinetic Energy 361.70759572 Eh
Virial Ratio 2.00495015
Dispersion correction -0.005145711 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.73882 5.59843 -2.14039
y 2.52203 -2.97872 -0.45669
z 0.15246 -0.10244 0.05002
μ [Debye] 5.56435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -363.49810203 Eh
Final Single Point Energy -363.50418748
Nuclear Repulsion 330.79475104 Eh
Zero point vibrational energy 0.15382108 Eh
Dispersion correction -0.005145711 Eh
Total enthalpy -363.34195352 Eh
Final Gibbs free energy -363.38179457 Eh

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