GENERAL INFO

Title: CARBAZOLE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286107
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H10N
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
H1 N23 1.020743
C2 C3 1.390805
C2 C7 1.388467
C2 H8 1.081742
C3 C4 1.390109
C3 H9 1.081241
C4 C5 1.373526
C4 H10 1.082424
C5 N23 1.483264
C5 C6 1.385951
C6 C18 1.466404
C6 C7 1.385007
C7 H11 1.081573
H12 N23 1.020744
C13 N23 1.483265
C13 C18 1.385951
C13 C14 1.373525
C14 C15 1.390110
C14 H19 1.082423
C15 C16 1.390805
C15 H20 1.081241
C16 C17 1.388466
C16 H21 1.081742
C17 C18 1.385006
C17 H22 1.081573

Total SCF energy

Value Units
Total Energy -517.84073741 Eh
Nuclear Repulsion 714.09983416 Eh
Electronic Energy -1231.94057157 Eh
One Electron Energy -2100.19783324 Eh
Two Electron Energy 868.25726167 Eh
Potential Energy -1032.91148477 Eh
Kinetic Energy 515.07074735 Eh
Virial Ratio 2.00537788
Dispersion correction -0.008049528 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 -0.00000 -0.00000
y 0.83783 0.77557 1.61339
z 0.00002 0.00001 0.00002
μ [Debye] 4.10092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.84073741 Eh
Final Single Point Energy -517.85042723
Nuclear Repulsion 714.09983416 Eh
Zero point vibrational energy 0.1932639 Eh
Dispersion correction -0.008049528 Eh
Total enthalpy -517.64743973 Eh
Final Gibbs free energy -517.69036473 Eh

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