GENERAL INFO

Title: TMSF_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292117
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
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 0

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.871053
C1 H6 1.091678
C1 H8 1.090702
C1 H7 1.090615
Si2 C3 1.871921
Si2 C4 1.871571
Si2 F5 1.629831
C3 H9 1.091842
C3 H10 1.090770
C3 H11 1.090628
C4 H14 1.091911
C4 H13 1.090808
C4 H12 1.090550

Total SCF energy

Value Units
Total Energy -508.38041546 Eh
Nuclear Repulsion 249.54082884 Eh
Electronic Energy -757.92124430 Eh
One Electron Energy -1196.62141724 Eh
Two Electron Energy 438.70017295 Eh
Potential Energy -1014.45342661 Eh
Kinetic Energy 506.07301115 Eh
Virial Ratio 2.00455943
Dispersion correction -0.005560500 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.11100 1.00719 -0.10381
y 0.06983 -0.06353 0.00630
z -7.68749 6.99691 -0.69057
μ [Debye] 1.77509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.38041546 Eh
Final Single Point Energy -508.37348165
Nuclear Repulsion 249.54082884 Eh
Zero point vibrational energy 0.11116169 Eh
Dispersion correction -0.005560500 Eh
Total enthalpy -508.25288967 Eh
Final Gibbs free energy -508.2941931 Eh

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