GENERAL INFO

Title: geometry_CH3_CCSD(T)_cc-pVtz__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469892
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH3
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 1.078643
C1 H4 1.078735
C1 H3 1.078707

Total SCF energy

Value Units
Total Energy -39.57757736 Eh
Nuclear Repulsion 9.67998733 Eh
Electronic Energy -49.25756469 Eh
One Electron Energy -71.59279201 Eh
Two Electron Energy 22.33522731 Eh
Potential Energy -79.10842577 Eh
Kinetic Energy 39.53084840 Eh
Virial Ratio 2.00118209
CCSD Energy -39.7563471 Eh
T1 diagnostic 0.007588309

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00062 -0.00043 0.00019
y -0.00099 0.00059 -0.00040
z -0.00057 0.00042 -0.00015
μ [Debye] 0.00119

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.57757736 Eh
Final Single Point Energy -39.76106529 Eh
Nuclear Repulsion 9.67998733 Eh
Zero point vibrational energy 0.02977715 Eh
<S^2> 0.762 (expected value: 0.75)
CCSD Energy -39.7563471 Eh
Total enthalpy -39.72727185 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.0003318 Eh
Rotational entropy 0.00663745 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02381142 Eh
Final Gibbs free energy -39.75108327 Eh

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