GENERAL INFO

Title: NO3_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313843
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: NO3
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 O3 1.249278
N1 O2 1.249273
N1 O4 1.249258

Total SCF energy

Value Units
Total Energy -280.51841752 Eh
Nuclear Repulsion 118.79228096 Eh
Electronic Energy -399.31069847 Eh
One Electron Energy -628.49818472 Eh
Two Electron Energy 229.18748625 Eh
Potential Energy -560.26683112 Eh
Kinetic Energy 279.74841361 Eh
Virial Ratio 2.00275249
Dispersion correction -0.003219250 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00001 -0.00001
y -0.00000 0.00005 0.00005
z -0.00000 0.00001 0.00001
μ [Debye] 0.00013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -280.51841752 Eh
Final Single Point Energy -280.5218504
Nuclear Repulsion 118.79228096 Eh
Zero point vibrational energy 0.01458308 Eh
Dispersion correction -0.003219250 Eh
Total enthalpy -280.50271645 Eh
Final Gibbs free energy -280.5305299 Eh

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