GENERAL INFO

Title: Si_3_R_1_3_R_1_3_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488658
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6Si
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 Si2 1.795671
C1 H5 1.120146
C1 H6 1.120194
C1 H4 1.120292
Si2 C3 1.795707
C3 H7 1.120085
C3 H8 1.120280
C3 H9 1.120218

Total SCF energy

Value Units
Total Energy -367.91741467 Eh
Nuclear Repulsion 97.62674194 Eh
Electronic Energy -465.54415661 Eh
One Electron Energy -684.48405072 Eh
Two Electron Energy 218.93989411 Eh
Potential Energy -734.56810746 Eh
Kinetic Energy 366.65069279 Eh
Virial Ratio 2.00345485

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00030 0.00026 -0.00004
y -0.00607 0.00588 -0.00020
z 0.00346 -0.00377 -0.00031
μ [Debye] 0.00094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -367.91741467 Eh
Dispersion correction -0.00279701 Eh
Final Single Point Energy -367.9128575 Eh
Nuclear Repulsion 97.62674194 Eh
Zero point vibrational energy 0.07109602 Eh
Total enthalpy -367.83596434 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00323588 Eh
Rotational entropy 0.01084267 Eh
Translational entropy 0.01810356 Eh
Final entropy 0.03218211 Eh
Final Gibbs free energy -367.86814645 Eh

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