GENERAL INFO

Title: geometry_CH_MP2_def2-SVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471697
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 1.121377

Total SCF energy

Value Units
Total Energy -38.23403203 Eh
Nuclear Repulsion 2.83139725 Eh
Electronic Energy -41.06542928 Eh
One Electron Energy -56.53818767 Eh
Two Electron Energy 15.47275839 Eh
Potential Energy -76.38967555 Eh
Kinetic Energy 38.15564352 Eh
Virial Ratio 2.00205444

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.21805 0.07623 -0.14182
y 0.37911 -0.13242 0.24669
z -0.86648 0.30268 -0.56379
μ [Debye] 1.60523

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.23403203 Eh
Final Single Point Energy -38.31449734 Eh
Nuclear Repulsion 2.83139725 Eh
Zero point vibrational energy 0.00684075 Eh
<S^2> 0.756 (expected value: 0.75)
Total enthalpy -38.30435192 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.0034609 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02009916 Eh
Final Gibbs free energy -38.32445108 Eh

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