GENERAL INFO

Title: Si_1_P_1_1_F_P_1_1_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488389
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2F2Si
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
Si1 H5 1.476750
Si1 F2 1.604635
Si1 H4 1.475960
Si1 F3 1.604353

Total SCF energy

Value Units
Total Energy -489.76729570 Eh
Nuclear Repulsion 117.49431342 Eh
Electronic Energy -607.26160913 Eh
One Electron Energy -914.97095161 Eh
Two Electron Energy 307.70934248 Eh
Potential Energy -977.70106364 Eh
Kinetic Energy 487.93376793 Eh
Virial Ratio 2.00375774

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.23556 0.19571 -0.03986
y 3.17941 -2.60180 0.57761
z 0.69349 -0.56195 0.13153
μ [Debye] 1.50916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -489.7672957 Eh
Dispersion correction -0.00102194 Eh
Final Single Point Energy -489.75800928 Eh
Nuclear Repulsion 117.49431342 Eh
Zero point vibrational energy 0.02368969 Eh
Total enthalpy -489.72977237 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00110202 Eh
Rotational entropy 0.01101376 Eh
Translational entropy 0.01832708 Eh
Final entropy 0.03044286 Eh
Final Gibbs free energy -489.76021523 Eh

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