GENERAL INFO

Title: Py_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292153
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H5N
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 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.387482
C1 N6 1.325104
C1 H7 1.084520
C2 C3 1.385561
C2 H8 1.081377
C3 C4 1.385578
C3 H9 1.082220
C4 C5 1.387453
C4 H10 1.081402
C5 N6 1.325106
C5 H11 1.084531

Total SCF energy

Value Units
Total Energy -247.74043487 Eh
Nuclear Repulsion 207.35383445 Eh
Electronic Energy -455.09426932 Eh
One Electron Energy -743.96567706 Eh
Two Electron Energy 288.87140774 Eh
Potential Energy -493.62147387 Eh
Kinetic Energy 245.88103900 Eh
Virial Ratio 2.00756218
Dispersion correction -0.005329271 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.05227 0.03173 -0.02054
y 2.18276 -1.32425 0.85851
z -0.05171 0.03138 -0.02034
μ [Debye] 2.18340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -247.74043487 Eh
Final Single Point Energy -247.72997369
Nuclear Repulsion 207.35383445 Eh
Zero point vibrational energy 0.0870917 Eh
Dispersion correction -0.005329271 Eh
Total enthalpy -247.63759974 Eh
Final Gibbs free energy -247.67029711 Eh

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