GENERAL INFO

Title: C_30_R_1_30_R_1_30_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487063
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 H9 1.030275
N1 H10 1.026375
N1 C2 1.247326
C2 N3 1.289236
N3 C4 1.409627
N3 C8 1.409720
C4 H11 1.081122
C4 C5 1.343066
C5 C6 1.465308
C5 H12 1.084185
C6 H13 1.104342
C6 H14 1.104793
C6 C7 1.465316
C7 C8 1.343074
C7 H15 1.084188
C8 H16 1.081120

Total SCF energy

Value Units
Total Energy -341.40224735 Eh
Nuclear Repulsion 348.41115482 Eh
Electronic Energy -689.81340217 Eh
One Electron Energy -1128.10654942 Eh
Two Electron Energy 438.29314724 Eh
Potential Energy -680.30515468 Eh
Kinetic Energy 338.90290733 Eh
Virial Ratio 2.00737480

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.15092 3.84796 1.69704
y -0.41863 0.13050 -0.28813
z 0.73967 -0.22870 0.51098
μ [Debye] 4.56398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -341.40224735 Eh
Dispersion correction -0.0083612 Eh
Final Single Point Energy -341.38702928 Eh
Nuclear Repulsion 348.41115482 Eh
Zero point vibrational energy 0.13594636 Eh
Total enthalpy -341.24306578 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00699852 Eh
Rotational entropy 0.01327087 Eh
Translational entropy 0.01898213 Eh
Final entropy 0.03925151 Eh
Final Gibbs free energy -341.28231729 Eh

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