GENERAL INFO

Title: /AAA AAA-H_tt_027_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304168
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
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 1.515185
N1 H2 1.051796
N1 H21 1.021644
N1 H22 1.017574
C3 C6 1.537680
C3 C5 1.513163
C3 H4 1.090238
C5 H9 1.091674
C5 H7 1.090918
C5 H8 1.090085
C6 N11 1.355057
C6 O10 1.212557
N11 C13 1.457727
N11 H12 1.006098
C13 C16 1.546130
C13 C15 1.528420
C13 H14 1.093244
C15 H19 1.091010
C15 H17 1.089581
C15 H18 1.087131
C16 N23 1.335812
C16 O20 1.234052
N23 C25 1.457102
N23 H24 1.004635
C25 C28 1.531073
C25 C27 1.527537
C25 H26 1.093244
C27 H31 1.090097
C27 H30 1.088317
C27 H29 1.087573
C28 O33 1.339046
C28 O32 1.200436
O33 H34 0.966669

Total SCF energy

Value Units
Total Energy -819.35139784 Eh
Nuclear Repulsion 1232.16538004 Eh
Electronic Energy -2051.51677788 Eh
One Electron Energy -3546.58390490 Eh
Two Electron Energy 1495.06712702 Eh
Potential Energy -1634.60553502 Eh
Kinetic Energy 815.25413717 Eh
Virial Ratio 2.00502575
Dispersion correction -0.063076007 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.37878 -6.99768 1.38111
y -0.96688 -0.96022 -1.92711
z 6.54828 -5.90862 0.63965
μ [Debye] 6.24183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35139784 Eh
Final Single Point Energy -819.41806405
Nuclear Repulsion 1232.16538004 Eh
Zero point vibrational energy 0.29404531 Eh
Dispersion correction -0.063076007 Eh
Total enthalpy -819.1047984 Eh
Final Gibbs free energy -819.16261383 Eh

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