GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-3-nebtsh-5-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501349
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.088531
C1 C2 1.412558
C1 C5 1.416140
C1 Ti6 2.378647
C2 H13 1.090047
C2 C3 1.418252
C2 Ti6 2.425077
C3 H12 1.089581
C3 C4 1.412727
C4 H14 1.088816
C4 C5 1.418422
C4 Ti6 2.400242
C5 H15 1.088824
C5 Ti6 2.347584
Ti6 C7 2.371862
Ti6 N10 1.693133
Ti6 N11 1.899590
C7 H21 1.093403
C7 H17 1.093202
C7 C8 1.341196
C8 C9 1.312930
C9 H22 1.095548
C9 H23 1.089804
N10 H18 1.018778
N11 H19 1.016172
N11 H20 1.015886

Total SCF energy

Value Units
Total Energy -1269.92132898 Eh
Nuclear Repulsion 832.96209321 Eh
Electronic Energy -2102.88342219 Eh
One Electron Energy -3389.32886835 Eh
Two Electron Energy 1286.44544616 Eh
Potential Energy -2533.93870448 Eh
Kinetic Energy 1264.01737551 Eh
Virial Ratio 2.00467079

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58006 2.05321 -0.52685
y -1.38835 1.38420 -0.00414
z 2.14014 -1.77709 0.36305
μ [Debye] 1.62633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92132898 Eh
Dispersion correction -0.02581971 Eh
Final Single Point Energy -1269.94714869 Eh
Nuclear Repulsion 832.96209321 Eh
Zero point vibrational energy 0.18136384 Eh
Total enthalpy -1269.75246565 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01609271 Eh
Rotational entropy 0.014332 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.0501603 Eh
Final Gibbs free energy -1269.80262595 Eh

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