GENERAL INFO

Title: geometry_mp2_ch_CCSD(T)_def2-TZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469629
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point Minimum
Method: CCSD(T)

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 1.124481

Total SCF energy

Value Units
Total Energy -38.28547849 Eh
Nuclear Repulsion 2.82358041 Eh
Electronic Energy -41.10905890 Eh
One Electron Energy -56.59459493 Eh
Two Electron Energy 15.48553604 Eh
Potential Energy -76.54066797 Eh
Kinetic Energy 38.25518948 Eh
Virial Ratio 2.00079176
CCSD Energy -38.40461925 Eh
T1 diagnostic 0.105501294

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21865 0.08930 -0.12935
y 0.38016 -0.16339 0.21677
z -0.86888 0.33290 -0.53598
μ [Debye] 1.50588

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28547849 Eh
Final Single Point Energy -38.40789268 Eh
Nuclear Repulsion 2.82358041 Eh
Zero point vibrational energy 0.00645574 Eh
<S^2> 1.097 (expected value: 0.75)
CCSD Energy -38.40461925 Eh
Total enthalpy -38.39813227 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 2.0E-8 Eh
Rotational entropy 0.00346612 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02010439 Eh
Final Gibbs free energy -38.41823666 Eh

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