GENERAL INFO

Title: geometry_CH4_MP2_cc-pVtz_cc-pVtz_C__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469543
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 1.082401
C1 H2 1.082415
C1 H3 1.082363
C1 H5 1.082328

Total SCF energy

Value Units
Total Energy -40.21358042 Eh
Nuclear Repulsion 13.53001417 Eh
Electronic Energy -53.74359459 Eh
One Electron Energy -79.91028656 Eh
Two Electron Energy 26.16669197 Eh
Potential Energy -80.40638110 Eh
Kinetic Energy 40.19280068 Eh
Virial Ratio 2.00051700

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00016 -0.00007 0.00009
y -0.00002 0.00014 0.00012
z 0.00007 -0.00016 -0.00009
μ [Debye] 0.00046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.21358042 Eh
Final Single Point Energy -40.42810071 Eh
Nuclear Repulsion 13.53001417 Eh
Zero point vibrational energy 0.04558789 Eh
Total enthalpy -40.37870308 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003789 Eh
Rotational entropy 0.00582584 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02214333 Eh
Final Gibbs free energy -40.40084641 Eh

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