GENERAL INFO

Title: CH4_revDSD-PBEP86-D3BJ_2021_def2-QZVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471533
Program: Orca 6.0.0 - 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 1.086617
C1 H2 1.086604
C1 H3 1.086590
C1 H5 1.086615

Total SCF energy

Value Units
Total Energy -40.42712155375396 Eh
Nuclear Repulsion 13.47735033857955 Eh
Electronic Energy -53.90447189233350 Eh
One Electron Energy -79.89289076319035 Eh
Two Electron Energy 25.98841887085684 Eh
Potential Energy -80.50800065900566 Eh
Kinetic Energy 40.08087910525169 Eh
Virial Ratio 2.00863859416838

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000007909 -0.000000518 -0.000008427
y -0.000181919 0.000150801 -0.000031118
z -0.000085242 0.000051850 -0.000033392
μ [Debye] 0.000117977

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.42712155 Eh
Dispersion correction -0.00068278 Eh
Final Single Point Energy -40.42662768 Eh
Nuclear Repulsion 13.47735034 Eh
Zero point vibrational energy 0.04624983 Eh
Total enthalpy -40.37657197 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003334 Eh
Rotational entropy 0.0071458 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02345875 Eh
Final Gibbs free energy -40.40003072 Eh

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