GENERAL INFO

Title: /Diaminoalkane/Singly_protonated_proton_sharing n_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330861
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C2H9N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H7 1.087902
C1 H8 1.089742
C1 N11 1.503612
C1 C2 1.532611
C2 H9 1.092131
C2 H10 1.091895
C2 N12 1.464151
H3 N12 1.012659
H4 N12 1.011065
H5 N11 1.019141
H6 N11 1.017817
N11 H13 1.048389

Total SCF energy

Value Units
Total Energy -190.97314860681411 Eh
Nuclear Repulsion 140.78164754537929 Eh
Electronic Energy -331.75479765168825 Eh
One Electron Energy -528.69202661403710 Eh
Two Electron Energy 196.93722896234888 Eh
Potential Energy -380.04357979801284 Eh
Kinetic Energy 189.07043119119874 Eh
Virial Ratio 2.01006353771781
Dispersion correction -0.014362118 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -190.97314861 Eh
Final Single Point Energy -191.06772187
Nuclear Repulsion 140.78164755 Eh
Zero point vibrational energy 0.12715913 Eh
Dispersion correction -0.014362118 Eh
Total enthalpy -190.93452935 Eh
Final Gibbs free energy -190.96778625 Eh

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