GENERAL INFO

Title: Se_1_R_1_1_R_1_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487903
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2Se
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
Se1 H3 1.511947
Se1 H2 1.511937

Total SCF energy

Value Units
Total Energy -2400.54015312 Eh
Nuclear Repulsion 24.04127117 Eh
Electronic Energy -2424.58142429 Eh
One Electron Energy -3365.87312303 Eh
Two Electron Energy 941.29169874 Eh
Potential Energy -4799.58694675 Eh
Kinetic Energy 2399.04679364 Eh
Virial Ratio 2.00062248

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00649 -0.00344 0.00304
y -2.17196 1.15230 -1.01966
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.59179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2400.54015312 Eh
Dispersion correction -0.00043562 Eh
Final Single Point Energy -2400.53336128 Eh
Nuclear Repulsion 24.04127117 Eh
Zero point vibrational energy 0.01245416 Eh
Total enthalpy -2400.51710145 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003449 Eh
Rotational entropy 0.00634638 Eh
Translational entropy 0.01857238 Eh
Final entropy 0.02495325 Eh
Final Gibbs free energy -2400.5420547 Eh

Report data Creative Commons License
This HTML file Creative Commons License