GENERAL INFO

Title: TMSF_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330890
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
Calculation type: Single point Minimum
Method: DFT ( r2scan-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 1.866738
C1 H6 1.095925
C1 H7 1.095348
C1 H8 1.095408
Si2 F4 1.622469
Si2 C5 1.866749
Si2 C3 1.866871
C3 H9 1.095310
C3 H10 1.095916
C3 H11 1.095433
C5 H12 1.095904
C5 H13 1.095409
C5 H14 1.095346

Total SCF energy

Value Units
Total Energy -509.12470308 Eh
Nuclear Repulsion 250.19892247 Eh
Electronic Energy -759.32362556 Eh
One Electron Energy -1198.31412705 Eh
Two Electron Energy 438.99050149 Eh
Potential Energy -1016.29076929 Eh
Kinetic Energy 507.16606621 Eh
Virial Ratio 2.00386192

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.27408 -1.15224 0.12184
y -0.37834 0.34145 -0.03689
z 7.40831 -6.69564 0.71267
μ [Debye] 1.84014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.12470308 Eh
Final Single Point Energy -509.12069232
Nuclear Repulsion 250.19892247 Eh
Zero point vibrational energy 0.11275196 Eh
Total enthalpy -508.99858102 Eh
Final Gibbs free energy -509.03973248 Eh

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