GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-3-qci-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472720
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 1.088466
C1 C2 1.412067
C1 C5 1.416199
C1 Ti6 2.377215
C2 C3 1.418613
C2 H13 1.089999
C2 Ti6 2.425253
C3 H12 1.089670
C3 C4 1.412325
C4 H14 1.088790
C4 C5 1.418502
C4 Ti6 2.399674
C5 H15 1.088710
C5 Ti6 2.344372
Ti6 C7 2.366223
Ti6 N10 1.694052
Ti6 N11 1.900165
C7 H21 1.093459
C7 C8 1.341800
C7 H17 1.093143
C8 C9 1.312981
C9 H23 1.089646
C9 H22 1.095647
N10 H18 1.018693
N11 H19 1.016097
N11 H20 1.015957

Total SCF energy

Value Units
Total Energy -1269.92133238 Eh
Nuclear Repulsion 832.83087547 Eh
Electronic Energy -2102.75220785 Eh
One Electron Energy -3389.05808188 Eh
Two Electron Energy 1286.30587402 Eh
Potential Energy -2533.93781697 Eh
Kinetic Energy 1264.01648459 Eh
Virial Ratio 2.00467150

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23990 1.76021 -0.47970
y -1.42788 1.40348 -0.02440
z 2.47254 -2.05363 0.41890
μ [Debye] 1.61995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92133238 Eh
Dispersion correction -0.0257881 Eh
Final Single Point Energy -1269.94712048 Eh
Nuclear Repulsion 832.83087547 Eh
Zero point vibrational energy 0.18137299 Eh
Total enthalpy -1269.75242819 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01610369 Eh
Rotational entropy 0.01433346 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05017274 Eh
Final Gibbs free energy -1269.80260093 Eh

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