GENERAL INFO

Title: C_24_R_1_24_R_1_24_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486979
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H12N2
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 2

Bond distances

Atom1 Atom2 Distance
N1 C8 1.247334
N1 C2 1.419116
N1 H16 1.031809
C2 C3 1.394915
C2 C7 1.394875
C3 C4 1.376699
C3 H17 1.084057
C4 H18 1.080941
C4 C5 1.397612
C5 C6 1.389763
C5 H19 1.081783
C6 H20 1.080855
C6 C7 1.381288
C7 H21 1.084683
C8 N9 1.247375
N9 C10 1.419236
N9 H22 1.031684
C10 C15 1.394850
C10 C11 1.394834
C11 C12 1.376713
C11 H23 1.084019
C12 C13 1.397525
C12 H24 1.080931
C13 H25 1.081769
C13 C14 1.389679
C14 H26 1.080866
C14 C15 1.381310
C15 H27 1.084638

Total SCF energy

Value Units
Total Energy -610.03143744 Eh
Nuclear Repulsion 847.37398899 Eh
Electronic Energy -1457.40542643 Eh
One Electron Energy -2472.88025471 Eh
Two Electron Energy 1015.47482828 Eh
Potential Energy -1215.46794474 Eh
Kinetic Energy 605.43650730 Eh
Virial Ratio 2.00758945

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.09255 -0.16761 -0.07507
y -1.10201 2.05227 0.95026
z -1.33892 2.52296 1.18404
μ [Debye] 3.86369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -610.03143744 Eh
Dispersion correction -0.01723578 Eh
Final Single Point Energy -610.00980211 Eh
Nuclear Repulsion 847.37398899 Eh
Zero point vibrational energy 0.22654244 Eh
Total enthalpy -609.77015118 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01617023 Eh
Rotational entropy 0.01541397 Eh
Translational entropy 0.01982614 Eh
Final entropy 0.05141034 Eh
Final Gibbs free energy -609.82156152 Eh

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