GENERAL INFO

Title: Si_12_R_1_12_R_1_12_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488299
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4N2Si
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
N1 Si2 1.605968
N1 H5 1.030015
N1 H4 1.030037
Si2 N3 1.605965
N3 H6 1.030048
N3 H7 1.030003

Total SCF energy

Value Units
Total Energy -399.98063044 Eh
Nuclear Repulsion 104.62059784 Eh
Electronic Energy -504.60122828 Eh
One Electron Energy -742.81669926 Eh
Two Electron Energy 238.21547098 Eh
Potential Energy -798.53343456 Eh
Kinetic Energy 398.55280412 Eh
Virial Ratio 2.00358253

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00014 0.00008 -0.00006
y 0.01084 -0.00495 0.00589
z 0.00390 -0.00153 0.00237
μ [Debye] 0.01614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -399.98063044 Eh
Dispersion correction -0.00207625 Eh
Final Single Point Energy -399.9764615 Eh
Nuclear Repulsion 104.62059784 Eh
Zero point vibrational energy 0.05253986 Eh
Total enthalpy -399.91828936 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00304093 Eh
Rotational entropy 0.01030199 Eh
Translational entropy 0.01815089 Eh
Final entropy 0.0314938 Eh
Final Gibbs free energy -399.94978317 Eh

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