GENERAL INFO

Title: Bipy_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292163
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H8N2
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 1.481727
C1 C12 1.393591
C1 N8 1.328825
C2 C7 1.393590
C2 N3 1.328828
N3 C4 1.321724
C4 C5 1.386753
C4 H13 1.084497
C5 C6 1.386101
C5 H14 1.081141
C6 C7 1.383011
C6 H15 1.082201
C7 H16 1.080026
N8 C9 1.321727
C9 C10 1.386747
C9 H17 1.084498
C10 C11 1.386104
C10 H18 1.081141
C11 C12 1.383011
C11 H19 1.082202
C12 H20 1.080027

Total SCF energy

Value Units
Total Energy -494.30682530 Eh
Nuclear Repulsion 614.24305436 Eh
Electronic Energy -1108.54987966 Eh
One Electron Energy -1885.98312591 Eh
Two Electron Energy 777.43324625 Eh
Potential Energy -984.90845580 Eh
Kinetic Energy 490.60163050 Eh
Virial Ratio 2.00755235
Dispersion correction -0.012950323 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00004 0.00002 -0.00002
y -0.00001 0.00001 0.00000
z 0.00006 -0.00004 0.00002
μ [Debye] 0.00007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -494.3068253 Eh
Nuclear Repulsion 614.24305436 Eh
Zero point vibrational energy 0.15516298 Eh
Dispersion correction -0.012950323 Eh

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