GENERAL INFO

Title: Si_4_R_1_4_R_1_4_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488693
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6Si
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
Si1 H8 1.475539
Si1 C2 1.728729
C2 C3 1.438044
C2 C7 1.438113
C3 H9 1.083556
C3 C4 1.367575
C4 C5 1.404638
C4 H10 1.082386
C5 C6 1.404500
C5 H11 1.083945
C6 H12 1.082382
C6 C7 1.367646
C7 H13 1.083581

Total SCF energy

Value Units
Total Energy -519.99618208 Eh
Nuclear Repulsion 302.86960355 Eh
Electronic Energy -822.86578563 Eh
One Electron Energy -1290.44702478 Eh
Two Electron Energy 467.58123915 Eh
Potential Energy -1037.76094210 Eh
Kinetic Energy 517.76476002 Eh
Virial Ratio 2.00430972

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.94222 6.19221 3.24999
y -0.07000 0.14704 0.07704
z 0.15588 -0.33739 -0.18151
μ [Debye] 8.27602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.99618208 Eh
Dispersion correction -0.00747174 Eh
Final Single Point Energy -519.98872112 Eh
Nuclear Repulsion 302.86960355 Eh
Zero point vibrational energy 0.09937957 Eh
Total enthalpy -519.88168933 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0064295 Eh
Rotational entropy 0.01315775 Eh
Translational entropy 0.01895644 Eh
Final entropy 0.03854369 Eh
Final Gibbs free energy -519.92023302 Eh

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