GENERAL INFO

Title: NO_ion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473928
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: NO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 O2 1.056236

Total SCF energy

Value Units
Total Energy -129.59610989 Eh
Nuclear Repulsion 25.76862927 Eh
Electronic Energy -155.36473916 Eh
One Electron Energy -221.25052958 Eh
Two Electron Energy 65.88579041 Eh
Potential Energy -258.34158475 Eh
Kinetic Energy 128.74547486 Eh
Virial Ratio 2.00660711

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 0.00000 0.00000 0.00000
z 0.00419 -0.15846 -0.15426
μ [Debye] 0.39211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -129.59610989 Eh
Dispersion correction -0.00071545 Eh
Final Single Point Energy -129.61939425 Eh
Nuclear Repulsion 25.76862927 Eh
Zero point vibrational energy 0.00575642 Eh
Total enthalpy -129.58956774 Eh
Electronic entropy 0 Eh
Vibrational entropy 6.0E-8 Eh
Rotational entropy 0.0053149 Eh
Translational entropy 0.01716637 Eh
Final entropy 0.02248134 Eh
Final Gibbs free energy -129.61221168 Eh

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