GENERAL INFO

Title: C_3_R_1_3_R_1_3_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487183
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H6
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 1.340543
C1 H6 1.125920
C1 H4 1.125770
C1 H5 1.125851
C2 C3 1.340546
C3 H8 1.125695
C3 H9 1.125924
C3 H7 1.125921

Total SCF energy

Value Units
Total Energy -116.69384436 Eh
Nuclear Repulsion 70.67548630 Eh
Electronic Energy -187.36933067 Eh
One Electron Energy -283.28491195 Eh
Two Electron Energy 95.91558129 Eh
Potential Energy -232.55706542 Eh
Kinetic Energy 115.86322106 Eh
Virial Ratio 2.00716900

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00006 0.00002 -0.00003
y -0.00267 0.00173 -0.00094
z 0.00024 -0.00013 0.00011
μ [Debye] 0.00242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -116.69384436 Eh
Dispersion correction -0.00248123 Eh
Final Single Point Energy -116.68754432 Eh
Nuclear Repulsion 70.6754863 Eh
Zero point vibrational energy 0.07003436 Eh
Total enthalpy -116.61152354 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00375397 Eh
Rotational entropy 0.0103471 Eh
Translational entropy 0.01764535 Eh
Final entropy 0.03174643 Eh
Final Gibbs free energy -116.64326997 Eh

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