GENERAL INFO

Title: Si_39_R_1_39_R_1_39_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488647
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4P2Si
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
P1 H4 1.419115
P1 H5 1.416281
P3 H6 1.419116
P3 H7 1.416708

Total SCF energy

Value Units
Total Energy -972.58023285 Eh
Nuclear Repulsion 171.01770806 Eh
Electronic Energy -1143.59794090 Eh
One Electron Energy -1666.31933633 Eh
Two Electron Energy 522.72139542 Eh
Potential Energy -1943.84317070 Eh
Kinetic Energy 971.26293785 Eh
Virial Ratio 2.00135627

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.10847 -0.05607 0.05240
y -1.52371 0.77626 -0.74745
z 0.79851 -0.41617 0.38234
μ [Debye] 2.13815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -972.58023285 Eh
Dispersion correction -0.00304777 Eh
Final Single Point Energy -972.57813257 Eh
Nuclear Repulsion 171.01770806 Eh
Zero point vibrational energy 0.035764 Eh
Total enthalpy -972.53530745 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0057182 Eh
Rotational entropy 0.01215189 Eh
Translational entropy 0.0187846 Eh
Final entropy 0.03665469 Eh
Final Gibbs free energy -972.57196215 Eh

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