GENERAL INFO

Title: Si_8_R_1_8_R_1_8_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488741
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2Si
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
F1 Si2 1.513330
Si2 F3 1.513337

Total SCF energy

Value Units
Total Energy -487.42601856 Eh
Nuclear Repulsion 102.28037500 Eh
Electronic Energy -589.70639356 Eh
One Electron Energy -861.31067273 Eh
Two Electron Energy 271.60427917 Eh
Potential Energy -972.87905801 Eh
Kinetic Energy 485.45303945 Eh
Virial Ratio 2.00406420

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00037 -0.00111 -0.00148
y 0.00110 0.00333 0.00443
z 0.00000 0.00000 0.00000
μ [Debye] 0.01188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -487.42601856 Eh
Dispersion correction -0.00047657 Eh
Final Single Point Energy -487.42415381 Eh
Nuclear Repulsion 102.280375 Eh
Zero point vibrational energy 0.00572122 Eh
Total enthalpy -487.41407023 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00099304 Eh
Rotational entropy 0.00426786 Eh
Translational entropy 0.01828452 Eh
Final entropy 0.02354542 Eh
Final Gibbs free energy -487.43761565 Eh

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