GENERAL INFO

Title: Benzene_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473932
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H7
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
H1 C2 1.084769
C2 C11 1.464981
C2 C3 1.361613
C3 C5 1.406941
C3 H4 1.082100
C5 H6 1.086082
C5 C7 1.406973
C7 C9 1.361595
C7 H8 1.082099
C9 H10 1.084768
C9 C11 1.464987
C11 H12 1.104418
C11 H13 1.104381

Total SCF energy

Value Units
Total Energy -232.71847899 Eh
Nuclear Repulsion 209.40446663 Eh
Electronic Energy -442.12294562 Eh
One Electron Energy -717.06096874 Eh
Two Electron Energy 274.93802312 Eh
Potential Energy -464.18099229 Eh
Kinetic Energy 231.46251330 Eh
Virial Ratio 2.00542622

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.46282 -1.11338 0.34945
y -0.02697 0.02046 -0.00651
z -0.04470 0.03406 -0.01064
μ [Debye] 0.88879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -232.71847899 Eh
Dispersion correction -0.02299279 Eh
Final Single Point Energy -232.74667411 Eh
Nuclear Repulsion 209.40446663 Eh
Zero point vibrational energy 0.11149241 Eh
Total enthalpy -232.62434266 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00328367 Eh
Rotational entropy 0.0122558 Eh
Translational entropy 0.01853958 Eh
Final entropy 0.03407905 Eh
Final Gibbs free energy -232.65862543 Eh

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