GENERAL INFO

Title: Si_2_R_1_2_R_1_2_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488527
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4Si
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 C2 1.789118
Si1 H3 1.486543
C2 H4 1.108425
C2 H5 1.108348
C2 H6 1.108424

Total SCF energy

Value Units
Total Energy -328.60722686 Eh
Nuclear Repulsion 49.93406493 Eh
Electronic Energy -378.54129180 Eh
One Electron Energy -539.69632944 Eh
Two Electron Energy 161.15503764 Eh
Potential Energy -656.45184566 Eh
Kinetic Energy 327.84461879 Eh
Virial Ratio 2.00232613

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.47968 3.36635 0.88667
y 0.02032 -0.02823 -0.00791
z -0.02994 0.04063 0.01069
μ [Debye] 2.25399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -328.60722686 Eh
Dispersion correction -0.00155676 Eh
Final Single Point Energy -328.60403019 Eh
Nuclear Repulsion 49.93406493 Eh
Zero point vibrational energy 0.04208351 Eh
Total enthalpy -328.55732006 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00118141 Eh
Rotational entropy 0.00956731 Eh
Translational entropy 0.01771266 Eh
Final entropy 0.02846137 Eh
Final Gibbs free energy -328.58578143 Eh

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