GENERAL INFO

Title: /funcionais/m06/Cl2 opt_se-met_2Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101794
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6Cl2Se
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 Cl11 2.408519
Se1 C6 1.945675
Se1 Cl10 2.408533
Se1 C2 1.945675
C2 H3 1.090033
C2 H4 1.089750
C2 H5 1.090036
C6 H8 1.089751
C6 H7 1.090034
C6 H9 1.090034

Total SCF energy

Value Units
Total Energy -3401.30280751 Eh
Nuclear Repulsion 568.56801550 Eh
Electronic Energy -3969.87082301 Eh
One Electron Energy -5855.45701765 Eh
Two Electron Energy 1885.58619464 Eh
Potential Energy -6816.80088057 Eh
Kinetic Energy 3415.49807306 Eh
Virial Ratio 1.99584387

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00264 -0.00245 0.00019
y -0.00000 0.00000 0.00000
z 10.16602 -9.18279 0.98323
μ [Debye] 2.49918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3401.30280751 Eh
Final Single Point Energy -3401.30369374 Eh
Nuclear Repulsion 568.5680155 Eh
Zero point vibrational energy 0.07677393 Eh
Total enthalpy -3401.21767581 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00966474 Eh
Rotational entropy 0.01253183 Eh
Translational entropy 0.0197032 Eh
Final entropy 0.04189978 Eh
Final Gibbs free energy -3401.25957559 Eh

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