GENERAL INFO

Title: geometry_CH3_MP2_cc-pVtz_cc-pVtz_C__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469895
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 1.070694
C1 H4 1.070773
C1 H3 1.070636

Total SCF energy

Value Units
Total Energy -39.57770230 Eh
Nuclear Repulsion 9.75226113 Eh
Electronic Energy -49.32996343 Eh
One Electron Energy -71.72702922 Eh
Two Electron Energy 22.39706579 Eh
Potential Energy -79.14433072 Eh
Kinetic Energy 39.56662843 Eh
Virial Ratio 2.00027988

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00069 -0.00058 0.00010
y 0.00009 -0.00002 0.00007
z -0.00073 0.00068 -0.00005
μ [Debye] 0.00034

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.5777023 Eh
Final Single Point Energy -39.75093156 Eh
Nuclear Repulsion 9.75226113 Eh
Zero point vibrational energy 0.03040668 Eh
<S^2> 0.761 (expected value: 0.75)
Total enthalpy -39.71651119 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00032817 Eh
Rotational entropy 0.00661638 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02378672 Eh
Final Gibbs free energy -39.7402979 Eh

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