GENERAL INFO

Title: C_1_P_1_1_F_P_1_1_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486913
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH2F2
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 0

Bond distances

Atom1 Atom2 Distance
C1 F3 1.351326
C1 H5 1.091219
C1 F2 1.351163
C1 H4 1.091066

Total SCF energy

Value Units
Total Energy -238.53088139 Eh
Nuclear Repulsion 77.47325084 Eh
Electronic Energy -316.00413223 Eh
One Electron Energy -484.92837873 Eh
Two Electron Energy 168.92424649 Eh
Potential Energy -475.74342215 Eh
Kinetic Energy 237.21254075 Eh
Virial Ratio 2.00555763

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.10501 0.07579 -0.02922
y -2.60919 1.88590 -0.72329
z 0.14206 -0.10258 0.03948
μ [Debye] 1.84268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -238.53088139 Eh
Dispersion correction -0.00079924 Eh
Final Single Point Energy -238.51180875 Eh
Nuclear Repulsion 77.47325084 Eh
Zero point vibrational energy 0.03386052 Eh
Total enthalpy -238.4738962 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0003645 Eh
Rotational entropy 0.01031171 Eh
Translational entropy 0.01794573 Eh
Final entropy 0.02862194 Eh
Final Gibbs free energy -238.50251814 Eh

Report data Creative Commons License
This HTML file Creative Commons License