GENERAL INFO

Title: /Fragment CH2CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337086
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: C2H4
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.082921
C1 H3 1.082888
C1 C4 1.322033
C4 H6 1.082887
C4 H5 1.082921

Total SCF energy

Value Units
Total Energy -78.57023734 Eh
Nuclear Repulsion 33.31210546 Eh
Electronic Energy -111.88234280 Eh
One Electron Energy -170.15402296 Eh
Two Electron Energy 58.27168017 Eh
Potential Energy -156.71271579 Eh
Kinetic Energy 78.14247845 Eh
Virial Ratio 2.00547409

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -78.57023734 Eh
Final Single Point Energy -78.57210091
Nuclear Repulsion 33.31210546 Eh
Zero point vibrational energy 0.05148335 Eh
Total enthalpy -78.51664069 Eh
Final Gibbs free energy -78.54213201 Eh

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