GENERAL INFO

Title: /funcionais/m06/intermediario_O opt_intermediario_O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101792
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6OSe
Calculation type: Geometry optimization Minimum
Method: DFT ( M06 )

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 1.956470
Se1 O2 1.652962
Se1 C3 1.956466
C3 H6 1.093455
C3 H4 1.092906
C3 H5 1.090721
C7 H8 1.092907
C7 H9 1.093455
C7 H10 1.090728

Total SCF energy

Value Units
Total Energy -2556.04359174 Eh
Nuclear Repulsion 293.03852754 Eh
Electronic Energy -2849.08211928 Eh
One Electron Energy -4138.27889357 Eh
Two Electron Energy 1289.19677429 Eh
Potential Energy -5127.57363817 Eh
Kinetic Energy 2571.53004643 Eh
Virial Ratio 1.99397773

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00274 -0.00178 0.00096
y 7.47304 -5.69798 1.77507
z 7.09125 -7.56180 -0.47055
μ [Debye] 4.66770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2556.04359174 Eh
Final Single Point Energy -2556.05675267 Eh
Nuclear Repulsion 293.03852754 Eh
Zero point vibrational energy 0.07700423 Eh
Total enthalpy -2555.97301264 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00464743 Eh
Rotational entropy 0.01106225 Eh
Translational entropy 0.0191876 Eh
Final entropy 0.03489729 Eh
Final Gibbs free energy -2556.00790993 Eh

Report data Creative Commons License
This HTML file Creative Commons License