GENERAL INFO

Title: geometry_CH_MP2_cc-pVtz_cc-pVtz_C__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469919
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point Minimum
Method: MP2

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 1.106135

Total SCF energy

Value Units
Total Energy -38.28150831 Eh
Nuclear Repulsion 2.87041085 Eh
Electronic Energy -41.15191916 Eh
One Electron Energy -56.68356420 Eh
Two Electron Energy 15.53164504 Eh
Potential Energy -76.55714705 Eh
Kinetic Energy 38.27563875 Eh
Virial Ratio 2.00015335

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.21508 0.07761 -0.13748
y 0.37396 -0.13469 0.23927
z -0.85470 0.30802 -0.54668
μ [Debye] 1.55654

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28150831 Eh
Final Single Point Energy -38.3936487 Eh
Nuclear Repulsion 2.87041085 Eh
Zero point vibrational energy 0.00676268 Eh
<S^2> 0.759 (expected value: 0.75)
Total enthalpy -38.38358135 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.00343505 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02007332 Eh
Final Gibbs free energy -38.40365467 Eh

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