GENERAL INFO

Title: CH3_c+1_m1_53350289_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471774
Program: Orca 5.0.4 - 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 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.086441
C1 H4 1.086466
C1 H3 1.086503

Total SCF energy

Value Units
Total Energy -39.38191156 Eh
Nuclear Repulsion 9.61071129 Eh
Electronic Energy -48.99262284 Eh
One Electron Energy -68.00207229 Eh
Two Electron Energy 19.00944945 Eh
Potential Energy -78.52260479 Eh
Kinetic Energy 39.14069323 Eh
Virial Ratio 2.00616285

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00027 -0.00025 0.00002
y -0.00006 0.00006 0.00001
z -0.00017 0.00001 -0.00016
μ [Debye] 0.00040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -39.38191156 Eh
Dispersion correction -0.00048175 Eh
Final Single Point Energy -39.38151132 Eh
Nuclear Repulsion 9.61071129 Eh
Zero point vibrational energy 0.03238142 Eh
Total enthalpy -39.34533496 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00002079 Eh
Rotational entropy 0.0066578 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02286629 Eh
Final Gibbs free energy -39.36820125 Eh

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