GENERAL INFO

Title: geometry_CH_MP2_DEF2-QZVPP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469922
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 1.108956

Total SCF energy

Value Units
Total Energy -38.28432166 Eh
Nuclear Repulsion 2.86311206 Eh
Electronic Energy -41.14743371 Eh
One Electron Energy -56.66471553 Eh
Two Electron Energy 15.51728182 Eh
Potential Energy -76.56352236 Eh
Kinetic Energy 38.27920070 Eh
Virial Ratio 2.00013378

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.21563 0.07846 -0.13717
y 0.37491 -0.13634 0.23857
z -0.85688 0.31176 -0.54512
μ [Debye] 1.55214

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28432166 Eh
Final Single Point Energy -38.41391036 Eh
Nuclear Repulsion 2.86311206 Eh
Zero point vibrational energy 0.00674985 Eh
<S^2> 0.76 (expected value: 0.75)
Total enthalpy -38.40385584 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.00343986 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02007813 Eh
Final Gibbs free energy -38.42393397 Eh

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