GENERAL INFO

Title: /Diaminoalkane/Neutral n_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330849
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C3H10N2
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 H2 1.094324
C1 H3 1.100526
C1 N4 1.463708
C1 C7 1.522150
N4 H6 1.011526
N4 H5 1.012544
C7 C10 1.522152
C7 H9 1.094932
C7 H8 1.094928
C10 H11 1.094305
C10 N13 1.463718
C10 H12 1.100519
N13 H15 1.011518
N13 H14 1.012534

Total SCF energy

Value Units
Total Energy -230.02272869462141 Eh
Nuclear Repulsion 186.89454592249334 Eh
Electronic Energy -416.91727582541370 Eh
One Electron Energy -679.51734001748673 Eh
Two Electron Energy 262.60006419207303 Eh
Potential Energy -458.89504954133815 Eh
Kinetic Energy 228.87232084671675 Eh
Virial Ratio 2.00502641753991
Dispersion correction -0.017252972 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -230.02272869 Eh
Final Single Point Energy -230.03999717
Nuclear Repulsion 186.89454592 Eh
Zero point vibrational energy 0.14040021 Eh
Dispersion correction -0.017252972 Eh
Total enthalpy -229.89177195 Eh
Final Gibbs free energy -229.9295589 Eh

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