GENERAL INFO

Title: /housane_references REF12_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479095
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: N2
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 N2 1.085682

Solvation input

CPCM Dielectric -0.00054070004649Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
N 1.8600

Total SCF energy

Value Units
Total Energy -109.53603643169781 Eh
Nuclear Repulsion 23.61063797906935 Eh
Electronic Energy -133.14613562716085 Eh
One Electron Energy -194.46682366496998 Eh
Two Electron Energy 61.32068803780914 Eh
Potential Energy -218.57086937461543 Eh
Kinetic Energy 109.03483294291762 Eh
Virial Ratio 2.00459672817624

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 0.000000001 0.000000001
y 0.000000000 0.000000000 0.000000000
z 0.000000000 -0.000000000 -0.000000000
μ [Debye] 0.000000002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -109.53603643 Eh
Dispersion correction -0 Eh
Final Single Point Energy -109.5365005 Eh
CPCM Dielectric -0.0005407 Eh
Nuclear Repulsion 23.61063798 Eh
Zero point vibrational energy 0.00577425 Eh
Total enthalpy -109.52742153 Eh
Electronic entropy 0 Eh
Vibrational entropy 6.0E-8 Eh
Rotational entropy 0.00465168 Eh
Translational entropy 0.01706909 Eh
Final entropy 0.02172083 Eh
Final Gibbs free energy -109.54914235 Eh

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