GENERAL INFO

Title: Benzene_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473936
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H6
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 2
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.084918
C2 C11 1.425362
C2 C3 1.425609
C3 H4 1.082641
C3 C5 1.361661
C5 C7 1.425362
C5 H6 1.082631
C7 H8 1.084918
C7 C9 1.425608
C9 C11 1.361661
C9 H10 1.082641
C11 H12 1.082632

Total SCF energy

Value Units
Total Energy -232.07961963 Eh
Nuclear Repulsion 203.41610110 Eh
Electronic Energy -435.49572073 Eh
One Electron Energy -704.30415166 Eh
Two Electron Energy 268.80843092 Eh
Potential Energy -463.22722203 Eh
Kinetic Energy 231.14760240 Eh
Virial Ratio 2.00403213

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 0.00005 -0.00005 0.00000
z 0.00000 -0.00000 0.00000
μ [Debye] 0.00000

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -232.07961963 Eh
Dispersion correction -0.02224302 Eh
Final Single Point Energy -232.10770643 Eh
Nuclear Repulsion 203.4161011 Eh
Zero point vibrational energy 0.09882939 Eh
<S^2> 0.772 (expected value: 0.75)
Total enthalpy -231.97824906 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00335707 Eh
Rotational entropy 0.01155175 Eh
Translational entropy 0.01852142 Eh
Final entropy 0.0340847 Eh
Final Gibbs free energy -232.01016006 Eh

Report data Creative Commons License
This HTML file Creative Commons License