GENERAL INFO

Title: CH2_c+2_m1_53350285_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471765
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 2

Bond distances

Atom1 Atom2 Distance
C1 H2 1.164524
C1 H3 1.164518

Total SCF energy

Value Units
Total Energy -37.87755196 Eh
Nuclear Repulsion 5.68020317 Eh
Electronic Energy -43.55775513 Eh
One Electron Energy -56.24371559 Eh
Two Electron Energy 12.68596046 Eh
Potential Energy -75.62988262 Eh
Kinetic Energy 37.75233066 Eh
Virial Ratio 2.00331692

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00001 0.00000 0.00001
y 0.00005 -0.00003 0.00002
z 0.00000 0.00000 0.00000
μ [Debye] 0.00006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -37.87755196 Eh
Dispersion correction -0.00028009 Eh
Final Single Point Energy -37.87703245 Eh
Nuclear Repulsion 5.68020317 Eh
Zero point vibrational energy 0.01712737 Eh
Total enthalpy -37.85656585 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00004058 Eh
Rotational entropy 0.00360828 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.01973828 Eh
Final Gibbs free energy -37.87630412 Eh

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