GENERAL INFO

Title: Si_16_R_1_16_R_1_16_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488347
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Si
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
C1 N2 1.494469
C1 H10 1.088653
C1 H9 1.088739
C1 H8 1.088655
N2 Si4 1.612851
N2 C3 1.494329
C3 H12 1.088846
C3 H13 1.088664
C3 H11 1.088887
Si4 N5 1.612816
N5 C7 1.494183
N5 C6 1.494655
C6 H16 1.088818
C6 H15 1.088691
C6 H14 1.088723
C7 H18 1.088690
C7 H17 1.088669
C7 H19 1.088614

Total SCF energy

Value Units
Total Energy -556.94928831 Eh
Nuclear Repulsion 378.46021670 Eh
Electronic Energy -935.40950501 Eh
One Electron Energy -1489.03449192 Eh
Two Electron Energy 553.62498691 Eh
Potential Energy -1111.19106794 Eh
Kinetic Energy 554.24177963 Eh
Virial Ratio 2.00488507

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00351 0.00396 0.00045
y 0.01055 -0.01091 -0.00037
z 0.06464 -0.06963 -0.00498
μ [Debye] 0.01275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.94928831 Eh
Dispersion correction -0.00888304 Eh
Final Single Point Energy -556.92981819 Eh
Nuclear Repulsion 378.4602167 Eh
Zero point vibrational energy 0.16957342 Eh
Total enthalpy -556.74862395 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0140723 Eh
Rotational entropy 0.01361003 Eh
Translational entropy 0.01908437 Eh
Final entropy 0.0467667 Eh
Final Gibbs free energy -556.79539065 Eh

Report data Creative Commons License
This HTML file Creative Commons License