GENERAL INFO

Title: TETRAETHYLAMINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285774
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H20N
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.525717
N1 C4 1.519619
N1 C6 1.516489
N1 C8 1.515666
C2 C3 1.515445
C2 H10 1.089656
C2 H11 1.089529
C3 H12 1.089560
C3 H13 1.088673
C3 H14 1.087627
C4 C5 1.515469
C4 H16 1.089777
C4 H15 1.089232
C5 H19 1.089892
C5 H18 1.088169
C5 H17 1.085421
C6 C7 1.515185
C6 H21 1.089668
C6 H20 1.086688
C7 H23 1.089811
C7 H22 1.088447
C7 H24 1.085696
C8 C9 1.515949
C8 H25 1.089554
C8 H26 1.088431
C9 H27 1.089839
C9 H29 1.088081
C9 H28 1.085542

Total SCF energy

Value Units
Total Energy -371.45037717 Eh
Nuclear Repulsion 536.71165183 Eh
Electronic Energy -908.16202900 Eh
One Electron Energy -1550.58427614 Eh
Two Electron Energy 642.42224714 Eh
Potential Energy -740.61657079 Eh
Kinetic Energy 369.16619362 Eh
Virial Ratio 2.00618741
Dispersion correction -0.012382801 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.18207 -1.49712 -0.31506
y -1.19382 1.44816 0.25433
z 0.02278 -0.02118 0.00160
μ [Debye] 1.02919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -371.45037717 Eh
Final Single Point Energy -371.46397836
Nuclear Repulsion 536.71165183 Eh
Zero point vibrational energy 0.28074097 Eh
Dispersion correction -0.012382801 Eh
Total enthalpy -371.17106036 Eh
Final Gibbs free energy -371.21804795 Eh

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