GENERAL INFO

Title: C_1_R_1_1_R_1_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486919
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
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 2

Bond distances

Atom1 Atom2 Distance
C1 H3 1.164610
C1 H2 1.164551

Total SCF energy

Value Units
Total Energy -37.87755274 Eh
Nuclear Repulsion 5.67991255 Eh
Electronic Energy -43.55746529 Eh
One Electron Energy -56.24367563 Eh
Two Electron Energy 12.68621034 Eh
Potential Energy -75.63043464 Eh
Kinetic Energy 37.75288190 Eh
Virial Ratio 2.00330229

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00005 0.00003 0.00008
y -0.00184 0.00106 -0.00079
z 0.00000 -0.00000 0.00000
μ [Debye] 0.00201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -37.87755274 Eh
Dispersion correction -0.00028009 Eh
Final Single Point Energy -37.87703305 Eh
Nuclear Repulsion 5.67991255 Eh
Zero point vibrational energy 0.01441049 Eh
Total enthalpy -37.85882844 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00002038 Eh
Rotational entropy -0.00032852 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.01578128 Eh
Final Gibbs free energy -37.87460972 Eh

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