GENERAL INFO

Title: CH2_c0_m1_53350286_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471750
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.106563
C1 H3 1.106567

Total SCF energy

Value Units
Total Energy -39.03196847 Eh
Nuclear Repulsion 6.04561260 Eh
Electronic Energy -45.07758107 Eh
One Electron Energy -63.63494081 Eh
Two Electron Energy 18.55735973 Eh
Potential Energy -77.82199491 Eh
Kinetic Energy 38.79002644 Eh
Virial Ratio 2.00623722

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.39028 -0.10358 0.28669
y 0.28205 -0.07465 0.20740
z -1.00589 0.26726 -0.73862
μ [Debye] 2.08175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -39.03196847 Eh
Dispersion correction -0.00028452 Eh
Final Single Point Energy -39.03161401 Eh
Nuclear Repulsion 6.0456126 Eh
Zero point vibrational energy 0.01724164 Eh
Total enthalpy -39.01058997 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00000644 Eh
Rotational entropy 0.00535833 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02145419 Eh
Final Gibbs free energy -39.03204416 Eh

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