GENERAL INFO

Title: CH2_revDSD-PBEP86-D3BJ_2021_def2-QZVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471383
Program: Orca 6.0.0 - 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 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.075575
C1 H3 1.075542

Total SCF energy

Value Units
Total Energy -39.06330438362384 Eh
Nuclear Repulsion 6.17178504783665 Eh
Electronic Energy -45.23508943146048 Eh
One Electron Energy -63.96569371729669 Eh
Two Electron Energy 18.73060428583620 Eh
Potential Energy -77.86923701314461 Eh
Kinetic Energy 38.80593262952077 Eh
Virial Ratio 2.00663227853741

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.238919438 -0.144096714 0.094822723
y 0.172560716 -0.104064891 0.068495825
z -0.615400117 0.371119677 -0.244280440
μ [Debye] 0.688428334

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.06330438 Eh
Dispersion correction -0.00028298 Eh
Final Single Point Energy -39.06302601 Eh
Nuclear Repulsion 6.17178505 Eh
Zero point vibrational energy 0.01785347 Eh
<S^2> 2.007 (expected value: 2)
Total enthalpy -39.04137219 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00002798 Eh
Rotational entropy 0.00501361 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02216831 Eh
Final Gibbs free energy -39.0635405 Eh

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