GENERAL INFO

Title: Si_6_R_1_6_R_1_6_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488717
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10Si
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
C1 Si2 1.746473
C1 C13 1.424742
C1 C9 1.424729
Si2 C3 1.746452
C3 C4 1.424812
C3 C8 1.424741
C4 C5 1.372447
C4 H14 1.083111
C5 C6 1.398418
C5 H15 1.081469
C6 C7 1.398482
C6 H16 1.082848
C7 C8 1.372437
C7 H17 1.081466
C8 H18 1.083078
C9 C10 1.372497
C9 H19 1.083124
C10 C11 1.398420
C10 H20 1.081461
C11 C12 1.398401
C11 H21 1.082855
C12 C13 1.372403
C12 H22 1.081460
C13 H23 1.083082

Total SCF energy

Value Units
Total Energy -750.65002646 Eh
Nuclear Repulsion 728.53576700 Eh
Electronic Energy -1479.18579346 Eh
One Electron Energy -2438.84225135 Eh
Two Electron Energy 959.65645789 Eh
Potential Energy -1497.15899810 Eh
Kinetic Energy 746.50897164 Eh
Virial Ratio 2.00554723

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00057 -0.00071 -0.00013
y -0.01254 0.01296 0.00042
z -0.01011 0.00786 -0.00225
μ [Debye] 0.00582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -750.65002646 Eh
Dispersion correction -0.01509431 Eh
Final Single Point Energy -750.63717915 Eh
Nuclear Repulsion 728.535767 Eh
Zero point vibrational energy 0.18654082 Eh
Total enthalpy -750.43850275 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01466279 Eh
Rotational entropy 0.01504485 Eh
Translational entropy 0.01972167 Eh
Final entropy 0.04942932 Eh
Final Gibbs free energy -750.48793207 Eh

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