GENERAL INFO

Title: geometry_CH4_MP2_DEF2-QZVPP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469910
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 1.081718
C1 H2 1.081713
C1 H3 1.081744
C1 H5 1.081733

Total SCF energy

Value Units
Total Energy -40.21692063 Eh
Nuclear Repulsion 13.53814429 Eh
Electronic Energy -53.75506492 Eh
One Electron Energy -79.93362715 Eh
Two Electron Energy 26.17856224 Eh
Potential Energy -80.42872138 Eh
Kinetic Energy 40.21180075 Eh
Virial Ratio 2.00012732

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00014 0.00021 0.00035
y -0.00000 -0.00004 -0.00004
z 0.00003 0.00016 0.00019
μ [Debye] 0.00102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.21692063 Eh
Final Single Point Energy -40.45166034 Eh
Nuclear Repulsion 13.53814429 Eh
Zero point vibrational energy 0.04551912 Eh
Total enthalpy -40.40233013 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003946 Eh
Rotational entropy 0.00647859 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02279766 Eh
Final Gibbs free energy -40.42512779 Eh

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