GENERAL INFO

Title: /bases/aug_cc_pvtz/intermediario_O opt_intermediario_O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101831
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6OSe
Calculation type: Geometry optimization
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 C3 1.972518
Se1 C7 1.972520
Se1 O2 1.655343
C3 H5 1.086356
C3 H6 1.086910
C3 H4 1.087963
C7 H10 1.086355
C7 H9 1.086910
C7 H8 1.087964

Total SCF energy

Value Units
Total Energy -2556.69909649 Eh
Nuclear Repulsion 295.76018954 Eh
Electronic Energy -2852.45928603 Eh
One Electron Energy -4141.09165895 Eh
Two Electron Energy 1288.63237292 Eh
Potential Energy -5108.62313689 Eh
Kinetic Energy 2551.92404040 Eh
Virial Ratio 2.00187116

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00237 -0.00173 0.00064
y -8.18710 6.50043 -1.68667
z 5.80898 -6.38076 -0.57178
μ [Debye] 4.52682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2556.69909649 Eh
Dispersion correction -0.01335284 Eh
Final Single Point Energy -2556.7127127 Eh
Nuclear Repulsion 295.76018954 Eh
Zero point vibrational energy 0.07600031 Eh
Total enthalpy -2556.62999928 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00506325 Eh
Rotational entropy 0.01108328 Eh
Translational entropy 0.0191876 Eh
Final entropy 0.03533413 Eh
Final Gibbs free energy -2556.66533341 Eh

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