GENERAL INFO

Title: geometry_CH_CCSD(T)_cc-pVtz__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469569
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 1.122292

Total SCF energy

Value Units
Total Energy -38.28136167 Eh
Nuclear Repulsion 2.82909009 Eh
Electronic Energy -41.11045176 Eh
One Electron Energy -56.60691871 Eh
Two Electron Energy 15.49646695 Eh
Potential Energy -76.53802484 Eh
Kinetic Energy 38.25666317 Eh
Virial Ratio 2.00064560
CCSD Energy -38.40714239 Eh
T1 diagnostic 0.010662877

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.97139 0.40626 -0.56513
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.43644

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28136167 Eh
Final Single Point Energy -38.41043 Eh
Nuclear Repulsion 2.82909009 Eh
Zero point vibrational energy 0.0064699 Eh
<S^2> 0.759 (expected value: 0.75)
CCSD Energy -38.40714239 Eh
Total enthalpy -38.40065543 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 2.0E-8 Eh
Rotational entropy 0.00346244 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02010071 Eh
Final Gibbs free energy -38.42075614 Eh

Report data Creative Commons License
This HTML file Creative Commons License