GENERAL INFO

Title: CH3_B2PLYP_def2-QZVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471401
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.076786
C1 H4 1.076839
C1 H3 1.076756

Total SCF energy

Value Units
Total Energy -39.74849228 Eh
Nuclear Repulsion 9.69707840 Eh
Electronic Energy -49.44557068 Eh
One Electron Energy -71.67317025 Eh
Two Electron Energy 22.22759957 Eh
Potential Energy -79.19419257 Eh
Kinetic Energy 39.44570029 Eh
Virial Ratio 2.00767617

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00109 -0.00085 0.00024
y -0.00106 0.00057 -0.00049
z -0.00070 0.00047 -0.00023
μ [Debye] 0.00151

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.74849228 Eh
Dispersion correction -0.00048196 Eh
Final Single Point Energy -39.74812774 Eh
Nuclear Repulsion 9.6970784 Eh
Zero point vibrational energy 0.03057993 Eh
<S^2> 0.755 (expected value: 0.75)
Total enthalpy -39.71352689 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00033994 Eh
Rotational entropy 0.00663246 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02381456 Eh
Final Gibbs free energy -39.73734145 Eh

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