GENERAL INFO

Title: CH3_revDSD-PBEP86_2021_def2-QZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469062
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH3
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.076782
C1 H4 1.076865
C1 H3 1.076731

Total SCF energy

Value Units
Total Energy -39.74849369715746 Eh
Nuclear Repulsion 9.69708078733580 Eh
Electronic Energy -49.44557448449326 Eh
One Electron Energy -71.67453497798454 Eh
Two Electron Energy 22.22896049349127 Eh
Potential Energy -79.19409895685729 Eh
Kinetic Energy 39.44560525969983 Eh
Virial Ratio 2.00767863581921

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000779609 -0.000608667 0.000170942
y -0.000331772 0.000084051 -0.000247721
z -0.000682986 0.000556242 -0.000126744
μ [Debye] 0.000830088

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.7484937 Eh
Dispersion correction -0.00048196 Eh
Final Single Point Energy -39.74812916 Eh
Nuclear Repulsion 9.69708079 Eh
Zero point vibrational energy 0.03058448 Eh
<S^2> 0.755 (expected value: 0.75)
Total enthalpy -39.71352425 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00033913 Eh
Rotational entropy 0.00663246 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02381375 Eh
Final Gibbs free energy -39.737338 Eh

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