GENERAL INFO

Title: /Fragment CF2CF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337088
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C2F4
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 F4 1.311222
C1 F2 1.311270
C1 C3 1.316448
C3 F5 1.311265
C3 F6 1.311115

Total SCF energy

Value Units
Total Energy -475.47265639 Eh
Nuclear Repulsion 250.55094181 Eh
Electronic Energy -726.02359820 Eh
One Electron Energy -1156.26798994 Eh
Two Electron Energy 430.24439174 Eh
Potential Energy -950.01818116 Eh
Kinetic Energy 474.54552477 Eh
Virial Ratio 2.00195373

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00019 -0.00015 -0.00033
y 0.00021 0.00038 0.00058
z 0.00000 -0.00000 0.00000
μ [Debye] 0.00170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -475.47265639 Eh
Final Single Point Energy -475.5670129
Nuclear Repulsion 250.55094181 Eh
Zero point vibrational energy 0.02233557 Eh
Total enthalpy -475.53859445 Eh
Final Gibbs free energy -475.57373239 Eh

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