GENERAL INFO

Title: geometry_CH3_MP2_DEF2-QZVPP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469898
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH3
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 1.071134
C1 H4 1.071229
C1 H3 1.071078

Total SCF energy

Value Units
Total Energy -39.58105290 Eh
Nuclear Repulsion 9.74819528 Eh
Electronic Energy -49.32924817 Eh
One Electron Energy -71.71831369 Eh
Two Electron Energy 22.38906551 Eh
Potential Energy -79.15588018 Eh
Kinetic Energy 39.57482728 Eh
Virial Ratio 2.00015731

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00140 -0.00101 0.00039
y -0.00162 0.00084 -0.00078
z -0.00112 0.00104 -0.00008
μ [Debye] 0.00222

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.5810529 Eh
Final Single Point Energy -39.77307532 Eh
Nuclear Repulsion 9.74819528 Eh
Zero point vibrational energy 0.03034468 Eh
<S^2> 0.761 (expected value: 0.75)
Total enthalpy -39.73871736 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00032712 Eh
Rotational entropy 0.00661756 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02378684 Eh
Final Gibbs free energy -39.7625042 Eh

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