GENERAL INFO

Title: CH4_B3LYP_def2-QZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469107
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH4
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 H4 1.086542
C1 H2 1.086604
C1 H3 1.086623
C1 H5 1.086691

Total SCF energy

Value Units
Total Energy -40.42712213 Eh
Nuclear Repulsion 13.47724535 Eh
Electronic Energy -53.90436748 Eh
One Electron Energy -79.89112173 Eh
Two Electron Energy 25.98675425 Eh
Potential Energy -80.50780975 Eh
Kinetic Energy 40.08068762 Eh
Virial Ratio 2.00864343

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00015 0.00006 -0.00009
y 0.00003 -0.00007 -0.00004
z -0.00043 0.00034 -0.00009
μ [Debye] 0.00034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.42712213 Eh
Dispersion correction -0.00068278 Eh
Final Single Point Energy -40.42662821 Eh
Nuclear Repulsion 13.47724535 Eh
Zero point vibrational energy 0.04623886 Eh
Total enthalpy -40.3765834 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003344 Eh
Rotational entropy 0.00714582 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02345887 Eh
Final Gibbs free energy -40.40004226 Eh

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