GENERAL INFO

Title: /Diaminoalkane/Singly_protonated n_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330872
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 H3 1.088473
C1 N4 1.516734
C1 C7 1.526788
C1 H2 1.089627
N4 H6 1.021688
N4 H5 1.021008
N4 H13 1.021595
C7 N10 1.447084
C7 H8 1.100314
C7 H9 1.093850
N10 H11 1.009163
N10 H12 1.010365

Total SCF energy

Value Units
Total Energy -191.03230303549188 Eh
Nuclear Repulsion 141.41571892179465 Eh
Electronic Energy -332.44802242402534 Eh
One Electron Energy -529.03356308121556 Eh
Two Electron Energy 196.58554065719022 Eh
Potential Energy -381.26942475685269 Eh
Kinetic Energy 190.23712172136084 Eh
Virial Ratio 2.00417994819800
Dispersion correction -0.013596874 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -191.03230304 Eh
Final Single Point Energy -191.05202722
Nuclear Repulsion 141.41571892 Eh
Zero point vibrational energy 0.12636495 Eh
Dispersion correction -0.013596874 Eh
Total enthalpy -190.91888504 Eh
Final Gibbs free energy -190.95382099 Eh

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