GENERAL INFO

Title: /bases/aug_cc_pvtz_s_dispersao/OH2 opt_se-met_2OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101861
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H8O2Se
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 O10 1.969350
Se1 C6 1.947713
Se1 O12 1.969354
Se1 C2 1.947713
C2 H3 1.084207
C2 H4 1.086401
C2 H5 1.084206
C6 H7 1.084207
C6 H8 1.086402
C6 H9 1.084206
O10 H11 0.962419
O12 H13 0.962420

Total SCF energy

Value Units
Total Energy -2633.16526186 Eh
Nuclear Repulsion 424.37874000 Eh
Electronic Energy -3057.54400186 Eh
One Electron Energy -4503.16961196 Eh
Two Electron Energy 1445.62561010 Eh
Potential Energy -5261.04746165 Eh
Kinetic Energy 2627.88219979 Eh
Virial Ratio 2.00201039

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00016 -0.00014 0.00002
y 0.00000 -0.00000 0.00000
z 7.54904 -7.82566 -0.27662
μ [Debye] 0.70312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2633.16526186 Eh
Final Single Point Energy -2633.16572094 Eh
Nuclear Repulsion 424.37874 Eh
Zero point vibrational energy 0.10094144 Eh
Total enthalpy -2633.05531566 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01065108 Eh
Rotational entropy 0.01168846 Eh
Translational entropy 0.01937824 Eh
Final entropy 0.04171778 Eh
Final Gibbs free energy -2633.09703344 Eh

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