GENERAL INFO

Title: C_2_R_1_2_R_1_2_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487051
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H4
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 1.294540
C1 H3 1.116835
C2 H4 1.156418
C2 H5 1.158382
C2 H6 1.157456

Total SCF energy

Value Units
Total Energy -77.33144968 Eh
Nuclear Repulsion 33.17945878 Eh
Electronic Energy -110.51090845 Eh
One Electron Energy -159.47157614 Eh
Two Electron Energy 48.96066769 Eh
Potential Energy -154.16473098 Eh
Kinetic Energy 76.83328130 Eh
Virial Ratio 2.00648376

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.15828 1.44332 0.28503
y 0.02604 -0.02243 0.00360
z -0.04196 0.03557 -0.00640
μ [Debye] 0.72473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -77.33144968 Eh
Dispersion correction -0.00124042 Eh
Final Single Point Energy -77.327487 Eh
Nuclear Repulsion 33.17945878 Eh
Zero point vibrational energy 0.04094463 Eh
Total enthalpy -77.28167589 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00171554 Eh
Rotational entropy 0.00884986 Eh
Translational entropy 0.01707111 Eh
Final entropy 0.02763651 Eh
Final Gibbs free energy -77.3093124 Eh

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