GENERAL INFO

Title: /Diaminoalkane/Neutral n_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330850
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C2H8N2
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 H3 1.091940
C1 N4 1.462110
C1 C7 1.521775
C1 H2 1.101337
N4 H6 1.012178
N4 H5 1.010882
C7 H8 1.101351
C7 N10 1.462125
C7 H9 1.091947
N10 H11 1.010899
N10 H12 1.012195

Total SCF energy

Value Units
Total Energy -190.67525955104423 Eh
Nuclear Repulsion 132.11914876926866 Eh
Electronic Energy -322.79440870886600 Eh
One Electron Energy -518.14250754932095 Eh
Two Electron Energy 195.34809884045495 Eh
Potential Energy -380.40825631272509 Eh
Kinetic Energy 189.73299676168085 Eh
Virial Ratio 2.00496625682114
Dispersion correction -0.012382431 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -190.67525955 Eh
Final Single Point Energy -190.68764196
Nuclear Repulsion 132.11914877 Eh
Zero point vibrational energy 0.11156174 Eh
Dispersion correction -0.012382431 Eh
Total enthalpy -190.56952865 Eh
Final Gibbs free energy -190.60384314 Eh

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