GENERAL INFO

Title: CH_r2SCAN-3C_def2-QZVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471602
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
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 1.120554

Total SCF energy

Value Units
Total Energy -38.38291170 Eh
Nuclear Repulsion 2.83347641 Eh
Electronic Energy -41.21638811 Eh
One Electron Energy -56.64186986 Eh
Two Electron Energy 15.42548175 Eh
Potential Energy -76.55138324 Eh
Kinetic Energy 38.16847153 Eh
Virial Ratio 2.00561825

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.21789 0.07935 -0.13853
y 0.37883 -0.13803 0.24080
z -0.86584 0.31540 -0.55045
μ [Debye] 1.56721

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.3829117 Eh
Dispersion correction -0.00013892 Eh
Final Single Point Energy -38.38271265 Eh
Nuclear Repulsion 2.83347641 Eh
Zero point vibrational energy 0.00668379 Eh
<S^2> 0.753 (expected value: 0.75)
Total enthalpy -38.3727242 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.00345951 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02009778 Eh
Final Gibbs free energy -38.39282198 Eh

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