GENERAL INFO

Title: Xylene_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473956
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C8H10
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.430768
C1 H8 1.083627
C1 C2 1.360243
C2 H9 1.083123
C2 C3 1.424789
C3 C10 1.479567
C3 C4 1.432237
C4 H11 1.083801
C4 C5 1.358841
C5 C6 1.426438
C5 H12 1.083249
C6 C7 1.479356
C7 H14 1.091029
C7 H13 1.099738
C7 H15 1.088920
C10 H17 1.096581
C10 H18 1.095508
C10 H16 1.087453

Total SCF energy

Value Units
Total Energy -310.81111047 Eh
Nuclear Repulsion 340.36182841 Eh
Electronic Energy -651.17293887 Eh
One Electron Energy -1080.00744301 Eh
Two Electron Energy 428.83450414 Eh
Potential Energy -620.15860786 Eh
Kinetic Energy 309.34749739 Eh
Virial Ratio 2.00473129

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.07650 0.05379 -0.02271
y 0.01077 -0.00497 0.00580
z -0.17271 0.11710 -0.05561
μ [Debye] 0.15339

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -310.81111047 Eh
Dispersion correction -0.03331664 Eh
Final Single Point Energy -310.85095188 Eh
Nuclear Repulsion 340.36182841 Eh
Zero point vibrational energy 0.15488345 Eh
<S^2> 0.768 (expected value: 0.75)
Total enthalpy -310.68204822 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00801489 Eh
Rotational entropy 0.01329904 Eh
Translational entropy 0.01895601 Eh
Final entropy 0.0409244 Eh
Final Gibbs free energy -310.72306984 Eh

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