GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-3-idpptsh-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472690
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H12N2Ti
Calculation type: Single point
Method: DFT ( PBE0 )

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 H16 1.088535
C1 C2 1.412558
C1 C5 1.416149
C1 Ti6 2.378744
C2 H13 1.090054
C2 C3 1.418240
C2 Ti6 2.425353
C3 H12 1.089584
C3 C4 1.412717
C4 H14 1.088818
C4 C5 1.418422
C4 Ti6 2.400338
C5 H15 1.088819
C5 Ti6 2.347583
Ti6 C7 2.372588
Ti6 N10 1.693044
Ti6 N11 1.899571
C7 H21 1.093430
C7 H17 1.093061
C7 C8 1.341007
C8 C9 1.312799
C9 H22 1.095559
C9 H23 1.089849
N10 H18 1.018699
N11 H19 1.016158
N11 H20 1.015886

Total SCF energy

Value Units
Total Energy -1269.92133290 Eh
Nuclear Repulsion 832.90931112 Eh
Electronic Energy -2102.83064401 Eh
One Electron Energy -3389.22450971 Eh
Two Electron Energy 1286.39386569 Eh
Potential Energy -2533.93940503 Eh
Kinetic Energy 1264.01807214 Eh
Virial Ratio 2.00467023

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58276 2.05411 -0.52864
y -1.37913 1.37684 -0.00229
z 2.14378 -1.77966 0.36412
μ [Debye] 1.63161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.9213329 Eh
Dispersion correction -0.02581733 Eh
Final Single Point Energy -1269.94715023 Eh
Nuclear Repulsion 832.90931112 Eh
Zero point vibrational energy 0.1813579 Eh
Total enthalpy -1269.75246749 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01610551 Eh
Rotational entropy 0.01433226 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05017336 Eh
Final Gibbs free energy -1269.80264085 Eh

Report data Creative Commons License
This HTML file Creative Commons License