GENERAL INFO

Title: Xylene_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473952
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C8H11
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.471887
C1 H8 1.103999
C1 C2 1.470772
C1 H19 1.100634
C2 H9 1.085110
C2 C3 1.357856
C3 C10 1.503417
C3 C4 1.421120
C4 H11 1.087278
C4 C5 1.393176
C5 C6 1.375073
C5 H12 1.082923
C6 C7 1.487216
C7 H14 1.090752
C7 H13 1.096021
C7 H15 1.088732
C10 H17 1.091649
C10 H18 1.091661
C10 H16 1.088932

Total SCF energy

Value Units
Total Energy -311.43020648 Eh
Nuclear Repulsion 351.78071046 Eh
Electronic Energy -663.21091694 Eh
One Electron Energy -1103.52669572 Eh
Two Electron Energy 440.31577878 Eh
Potential Energy -621.36289171 Eh
Kinetic Energy 309.93268523 Eh
Virial Ratio 2.00483176

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.21137 -0.90745 0.30392
y 0.48393 -0.09035 0.39358
z -0.07739 0.07301 -0.00438
μ [Debye] 1.26399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.43020648 Eh
Dispersion correction -0.03399269 Eh
Final Single Point Energy -311.47520365 Eh
Nuclear Repulsion 351.78071046 Eh
Zero point vibrational energy 0.16698392 Eh
Total enthalpy -311.28880988 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00967083 Eh
Rotational entropy 0.01333801 Eh
Translational entropy 0.01896939 Eh
Final entropy 0.04197823 Eh
Final Gibbs free energy -311.32924254 Eh

Report data Creative Commons License
This HTML file Creative Commons License