GENERAL INFO

Title: C_4_R_1_4_R_1_4_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487219
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H6
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 C2 1.277457
C1 H8 1.091202
C2 C3 1.490920
C2 C7 1.490668
C3 H9 1.082776
C3 C4 1.350783
C4 H10 1.084821
C4 C5 1.417884
C5 H11 1.086352
C5 C6 1.418019
C6 H12 1.084816
C6 C7 1.350875
C7 H13 1.082762

Total SCF energy

Value Units
Total Energy -268.81503122 Eh
Nuclear Repulsion 250.71295097 Eh
Electronic Energy -519.52798219 Eh
One Electron Energy -837.61435267 Eh
Two Electron Energy 318.08637048 Eh
Potential Energy -535.68010482 Eh
Kinetic Energy 266.86507360 Eh
Virial Ratio 2.00730690

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.80668 2.39884 1.59216
y 0.39331 -1.16639 -0.77308
z 0.13271 -0.36836 -0.23565
μ [Debye] 4.53848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -268.81503122 Eh
Dispersion correction -0.00684442 Eh
Final Single Point Energy -268.80702817 Eh
Nuclear Repulsion 250.71295097 Eh
Zero point vibrational energy 0.10402202 Eh
Total enthalpy -268.69573098 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00585269 Eh
Rotational entropy 0.01272375 Eh
Translational entropy 0.01872399 Eh
Final entropy 0.03730043 Eh
Final Gibbs free energy -268.73303141 Eh

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