GENERAL INFO

Title: Se_3_R_1_3_R_1_3_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488167
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6Se
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 Se2 1.850157
C1 H4 1.091091
C1 H6 1.123720
C1 H5 1.125747
Se2 C3 1.849728
C3 H8 1.091129
C3 H9 1.123836
C3 H7 1.126278

Total SCF energy

Value Units
Total Energy -2479.18165140 Eh
Nuclear Repulsion 192.56262833 Eh
Electronic Energy -2671.74427973 Eh
One Electron Energy -3804.34962989 Eh
Two Electron Energy 1132.60535017 Eh
Potential Energy -4956.09143795 Eh
Kinetic Energy 2476.90978655 Eh
Virial Ratio 2.00091722

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.95444 0.82605 -0.12840
y 0.34482 -0.27915 0.06567
z 8.44510 -7.28320 1.16190
μ [Debye] 2.97598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2479.1816514 Eh
Dispersion correction -0.00300701 Eh
Final Single Point Energy -2479.16496417 Eh
Nuclear Repulsion 192.56262833 Eh
Zero point vibrational energy 0.06950851 Eh
Total enthalpy -2479.08910042 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00454919 Eh
Rotational entropy 0.01142491 Eh
Translational entropy 0.01899368 Eh
Final entropy 0.03496778 Eh
Final Gibbs free energy -2479.1240682 Eh

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