GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-3-gsm-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472630
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 1.088675
C1 C2 1.413610
C1 C5 1.416160
C1 Ti6 2.379093
C2 C3 1.416460
C2 H13 1.089883
C2 Ti6 2.430538
C3 H12 1.089494
C3 C4 1.414139
C4 H14 1.088909
C4 C5 1.417821
C4 Ti6 2.391579
C5 H15 1.088538
C5 Ti6 2.345741
Ti6 C7 2.366915
Ti6 N10 1.693470
Ti6 N11 1.899420
C7 H21 1.093483
C7 H17 1.093012
C7 C8 1.342177
C8 C9 1.312964
C9 H22 1.095560
C9 H23 1.089566
N10 H18 1.018844
N11 H19 1.016157
N11 H20 1.015873

Total SCF energy

Value Units
Total Energy -1269.92119326 Eh
Nuclear Repulsion 832.77306775 Eh
Electronic Energy -2102.69426100 Eh
One Electron Energy -3388.96333618 Eh
Two Electron Energy 1286.26907518 Eh
Potential Energy -2533.94058665 Eh
Kinetic Energy 1264.01939339 Eh
Virial Ratio 2.00466907

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.57500 2.05741 -0.51759
y -1.42973 1.41173 -0.01800
z 1.96703 -1.64017 0.32686
μ [Debye] 1.55666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92119326 Eh
Dispersion correction -0.02577203 Eh
Final Single Point Energy -1269.94696529 Eh
Nuclear Repulsion 832.77306775 Eh
Zero point vibrational energy 0.1813172 Eh
Total enthalpy -1269.75231412 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01613071 Eh
Rotational entropy 0.01433384 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05020014 Eh
Final Gibbs free energy -1269.80251425 Eh

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