GENERAL INFO

Title: geometry_CH4_MP2_def2-SVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471685
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH4
Calculation type: Single point Minimum
Method: MP2

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 1.094294
C1 H2 1.094351
C1 H3 1.094305
C1 H5 1.094235

Total SCF energy

Value Units
Total Energy -40.16924685 Eh
Nuclear Repulsion 13.38264270 Eh
Electronic Energy -53.55188955 Eh
One Electron Energy -79.53812158 Eh
Two Electron Energy 25.98623202 Eh
Potential Energy -80.01421533 Eh
Kinetic Energy 39.84496848 Eh
Virial Ratio 2.00813850

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.00005 -0.00026 -0.00031
y 0.00001 -0.00012 -0.00012
z -0.00004 -0.00010 -0.00014
μ [Debye] 0.00092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.16924685 Eh
Final Single Point Energy -40.33409922 Eh
Nuclear Repulsion 13.3826427 Eh
Zero point vibrational energy 0.04579844 Eh
Total enthalpy -40.28448993 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003916 Eh
Rotational entropy 0.00612848 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02244725 Eh
Final Gibbs free energy -40.30693718 Eh

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