GENERAL INFO

Title: /Diaminoalkane/Neutral n_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330846
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C6H16N2
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 0

Bond distances

Atom1 Atom2 Distance
C1 C7 1.522440
C1 N4 1.463924
C1 H2 1.094305
C1 H3 1.100519
N4 H5 1.012561
N4 H6 1.011530
C7 C10 1.525465
C7 H9 1.097099
C7 H8 1.094187
C10 C13 1.526132
C10 H11 1.096105
C10 H12 1.096311
C13 C16 1.525473
C13 H15 1.096104
C13 H14 1.096313
C16 C19 1.522416
C16 H17 1.097104
C16 H18 1.094190
C19 N22 1.463885
C19 H21 1.094308
C19 H20 1.100530
N22 H23 1.011523
N22 H24 1.012557

Total SCF energy

Value Units
Total Energy -348.06300487471401 Eh
Nuclear Repulsion 376.81886903130817 Eh
Electronic Energy -724.88187511233855 Eh
One Electron Energy -1215.00881134852511 Eh
Two Electron Energy 490.12693623618651 Eh
Potential Energy -694.34341822850263 Eh
Kinetic Energy 346.28041335378862 Eh
Virial Ratio 2.00514782659424
Dispersion correction -0.031838948 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -348.06300487 Eh
Final Single Point Energy -348.09730873
Nuclear Repulsion 376.81886903 Eh
Zero point vibrational energy 0.22653372 Eh
Dispersion correction -0.031838948 Eh
Total enthalpy -347.85893261 Eh
Final Gibbs free energy -347.90635898 Eh

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