GENERAL INFO

Title: /bases/aug_cc_pvtz_s_dispersao/intermediario_O opt_intermediario_O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101854
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6OSe
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 C7 1.977442
Se1 O2 1.650340
Se1 C3 1.977439
C3 H6 1.087425
C3 H4 1.088411
C3 H5 1.086770
C7 H8 1.088410
C7 H9 1.087425
C7 H10 1.086770

Total SCF energy

Value Units
Total Energy -2556.68168034 Eh
Nuclear Repulsion 295.16433863 Eh
Electronic Energy -2851.84601897 Eh
One Electron Energy -4140.25904117 Eh
Two Electron Energy 1288.41302220 Eh
Potential Energy -5108.70760301 Eh
Kinetic Energy 2552.02592266 Eh
Virial Ratio 2.00182434

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00226 -0.00146 0.00080
y 7.50818 -5.87454 1.63364
z 6.65222 -7.03031 -0.37809
μ [Debye] 4.26214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2556.68168034 Eh
Final Single Point Energy -2556.69327887 Eh
Nuclear Repulsion 295.16433863 Eh
Zero point vibrational energy 0.07654366 Eh
Total enthalpy -2556.60945802 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00603729 Eh
Rotational entropy 0.01108725 Eh
Translational entropy 0.0191876 Eh
Final entropy 0.03631214 Eh
Final Gibbs free energy -2556.64577017 Eh

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