GENERAL INFO

Title: /AAA AAA-H_cc_024_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304304
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 1.504885
N1 H22 1.036710
N1 H2 1.025885
N1 H21 1.017796
C3 C6 1.537266
C3 C5 1.518447
C3 H4 1.087001
C5 H9 1.091979
C5 H8 1.090258
C5 H7 1.090032
C6 N11 1.345982
C6 O10 1.217335
N11 C13 1.458336
N11 H12 1.010163
C13 C15 1.534428
C13 C16 1.531942
C13 H14 1.089465
C15 H18 1.091470
C15 H17 1.090182
C15 H19 1.086726
C16 N23 1.348836
C16 O20 1.231569
N23 C25 1.469276
N23 H24 1.008947
C25 C28 1.530800
C25 C27 1.523122
C25 H26 1.090707
C27 H31 1.091097
C27 H30 1.089815
C27 H29 1.089776
C28 O33 1.338906
C28 O32 1.199775
O33 H34 0.967612

Total SCF energy

Value Units
Total Energy -819.33829955 Eh
Nuclear Repulsion 1251.00871116 Eh
Electronic Energy -2070.34701072 Eh
One Electron Energy -3582.82272619 Eh
Two Electron Energy 1512.47571547 Eh
Potential Energy -1634.57594406 Eh
Kinetic Energy 815.23764451 Eh
Virial Ratio 2.00503001
Dispersion correction -0.065899262 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.01823 3.96218 -1.05604
y 6.96463 -4.84185 2.12278
z 3.02322 -3.80618 -0.78296
μ [Debye] 6.34657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33829955 Eh
Final Single Point Energy -819.40793923
Nuclear Repulsion 1251.00871116 Eh
Zero point vibrational energy 0.29462083 Eh
Dispersion correction -0.065899262 Eh
Total enthalpy -819.09389996 Eh
Final Gibbs free energy -819.1514705 Eh

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