GENERAL INFO

Title: geometry_mp2_ch3_CCSDT_def2-TZVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471711
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 1.080758
C1 H4 1.080876
C1 H3 1.080835

Total SCF energy

Value Units
Total Energy -39.57770767 Eh
Nuclear Repulsion 9.66092621 Eh
Electronic Energy -49.23863388 Eh
One Electron Energy -71.55209778 Eh
Two Electron Energy 22.31346390 Eh
Potential Energy -79.10763780 Eh
Kinetic Energy 39.52993013 Eh
Virial Ratio 2.00120864
CCSD Energy -39.74943006 Eh
T1 diagnostic 0.008065476

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00039 -0.00028 0.00011
y -0.00035 0.00017 -0.00018
z -0.00051 0.00043 -0.00008
μ [Debye] 0.00057

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.57770767 Eh
Final Single Point Energy -39.75374962 Eh
Nuclear Repulsion 9.66092621 Eh
Zero point vibrational energy 0.02972413 Eh
<S^2> 0.762 (expected value: 0.75)
CCSD Energy -39.74943006 Eh
Total enthalpy -39.72000853 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00033271 Eh
Rotational entropy 0.00664304 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.0238179 Eh
Final Gibbs free energy -39.74382643 Eh

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