GENERAL INFO

Title: /AAA AAA-H_tt_005_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304188
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3BJ 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 1.504607
N1 H21 1.064426
N1 H22 1.017542
N1 H2 1.016688
C3 C6 1.546022
C3 C5 1.521905
C3 H4 1.089784
C5 H7 1.092498
C5 H9 1.091460
C5 H8 1.089829
C6 N11 1.323170
C6 O10 1.230905
N11 C13 1.473587
N11 H12 1.014966
C13 C16 1.534163
C13 C15 1.521050
C13 H14 1.088574
C15 H17 1.092746
C15 H19 1.090916
C15 H18 1.090135
C16 N23 1.360347
C16 O20 1.212986
N23 C25 1.445483
N23 H24 1.005529
C25 C28 1.529706
C25 C27 1.526454
C25 H26 1.090474
C27 H29 1.093140
C27 H31 1.089716
C27 H30 1.088438
C28 O33 1.329558
C28 O32 1.212492
O33 H34 0.966335

Total SCF energy

Value Units
Total Energy -819.35212756 Eh
Nuclear Repulsion 1229.45932276 Eh
Electronic Energy -2048.81145032 Eh
One Electron Energy -3541.23964529 Eh
Two Electron Energy 1492.42819496 Eh
Potential Energy -1634.60316438 Eh
Kinetic Energy 815.25103682 Eh
Virial Ratio 2.00503046
Dispersion correction -0.061994940 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.64402 1.52122 3.16524
y -2.36626 0.41333 -1.95293
z -6.24334 3.98583 -2.25751
μ [Debye] 11.05872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35212756 Eh
Final Single Point Energy -819.41895168
Nuclear Repulsion 1229.45932276 Eh
Zero point vibrational energy 0.29329814 Eh
Dispersion correction -0.061994940 Eh
Total enthalpy -819.10570286 Eh
Final Gibbs free energy -819.16377592 Eh

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