GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-3-nebtsh-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472498
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 1.088532
C1 C2 1.412569
C1 C5 1.416138
C1 Ti6 2.378624
C2 H13 1.090045
C2 C3 1.418209
C2 Ti6 2.425187
C3 H12 1.089579
C3 C4 1.412731
C4 H14 1.088817
C4 C5 1.418408
C4 Ti6 2.400146
C5 H15 1.088820
C5 Ti6 2.347528
Ti6 C7 2.371761
Ti6 N10 1.693169
Ti6 N11 1.899585
C7 H21 1.093377
C7 H17 1.093201
C7 C8 1.341109
C8 C9 1.312853
C9 H22 1.095545
C9 H23 1.089805
N10 H18 1.018776
N11 H19 1.016171
N11 H20 1.015887

Total SCF energy

Value Units
Total Energy -1269.92132941 Eh
Nuclear Repulsion 832.97377023 Eh
Electronic Energy -2102.89509964 Eh
One Electron Energy -3389.35174079 Eh
Two Electron Energy 1286.45664115 Eh
Potential Energy -2533.93936594 Eh
Kinetic Energy 1264.01803653 Eh
Virial Ratio 2.00467026

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58033 2.05375 -0.52658
y -1.39024 1.38593 -0.00431
z 2.13885 -1.77609 0.36276
μ [Debye] 1.62536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92132941 Eh
Dispersion correction -0.0258199 Eh
Final Single Point Energy -1269.94714932 Eh
Nuclear Repulsion 832.97377023 Eh
Zero point vibrational energy 0.1813646 Eh
Total enthalpy -1269.75246404 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01609746 Eh
Rotational entropy 0.01433196 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05016501 Eh
Final Gibbs free energy -1269.80262905 Eh

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