GENERAL INFO

Title: /bases/aug_cc_pvtz/Cl2 opt_se-met_2Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101834
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6Cl2Se
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 Cl10 2.408987
Se1 C2 1.960985
Se1 Cl11 2.408986
Se1 C6 1.960985
C2 H3 1.083155
C2 H4 1.085338
C2 H5 1.083155
C6 H7 1.083157
C6 H8 1.085338
C6 H9 1.083153

Total SCF energy

Value Units
Total Energy -3401.97800030 Eh
Nuclear Repulsion 568.56801550 Eh
Electronic Energy -3970.54601580 Eh
One Electron Energy -5852.78141321 Eh
Two Electron Energy 1882.23539741 Eh
Potential Energy -6797.02755606 Eh
Kinetic Energy 3395.04955576 Eh
Virial Ratio 2.00204075

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00034 -0.00030 0.00004
y -0.00000 0.00000 -0.00000
z 9.90041 -8.93126 0.96915
μ [Debye] 2.46338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3401.9780003 Eh
Dispersion correction -0.02219207 Eh
Final Single Point Energy -3402.00034617 Eh
Nuclear Repulsion 568.5680155 Eh
Zero point vibrational energy 0.0769647 Eh
Total enthalpy -3401.91526784 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00758902 Eh
Rotational entropy 0.01254378 Eh
Translational entropy 0.0197032 Eh
Final entropy 0.039836 Eh
Final Gibbs free energy -3401.95510385 Eh

Report data Creative Commons License
This HTML file Creative Commons License