GENERAL INFO

Title: NO_n
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473927
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 O2 1.142522

Total SCF energy

Value Units
Total Energy -129.96852285 Eh
Nuclear Repulsion 25.93728759 Eh
Electronic Energy -155.90581044 Eh
One Electron Energy -228.24091860 Eh
Two Electron Energy 72.33510816 Eh
Potential Energy -259.53704848 Eh
Kinetic Energy 129.56852562 Eh
Virial Ratio 2.00308715

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 0.00000 0.00000 0.00000
z 0.00453 0.04583 0.05036
μ [Debye] 0.12801

Quadrupole moment

NUC ELEC TOTAL
xx 0.00000 -8.00034 -8.00034
yy 0.00000 -7.15533 -7.15533
zz 17.40299 -25.86569 -8.46270
xy 0.00000 -0.00000 -0.00000
xz 0.00000 0.00000 0.00000
yz 0.00000 0.00000 0.00000
1/3 trace -7.87279
Anisotropy 1.148267

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -129.96852285 Eh
Dispersion correction -0.0007146 Eh
Final Single Point Energy -129.96923745 Eh
Nuclear Repulsion 25.93728759 Eh
Zero point vibrational energy 0.00463491 Eh
<S^2> 0.753 (expected value: 0.75)
Total enthalpy -129.96129737 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 5.6E-7 Eh
Rotational entropy 0.00546319 Eh
Translational entropy 0.01716637 Eh
Final entropy 0.02328458 Eh
Final Gibbs free energy -129.98458195 Eh

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