GENERAL INFO

Title: geometry_CH2_MP2_cc-pVtz_cc-pVtz_C__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469476
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point Minimum
Method: MP2

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.068723
C1 H3 1.068730

Total SCF energy

Value Units
Total Energy -38.93790620 Eh
Nuclear Repulsion 6.21153940 Eh
Electronic Energy -45.14944560 Eh
One Electron Energy -64.01771526 Eh
Two Electron Energy 18.86826965 Eh
Potential Energy -77.86696544 Eh
Kinetic Energy 38.92905924 Eh
Virial Ratio 2.00022726

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.23880 -0.15459 0.08421
y 0.17250 -0.11159 0.06091
z -0.61520 0.39841 -0.21679
μ [Debye] 0.61108

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.9379062 Eh
Final Single Point Energy -39.06915596 Eh
Nuclear Repulsion 6.2115394 Eh
Zero point vibrational energy 0.01781822 Eh
<S^2> 2.016 (expected value: 2)
Total enthalpy -39.04753981 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00002501 Eh
Rotational entropy 0.00500006 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02215179 Eh
Final Gibbs free energy -39.0696916 Eh

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