GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-3-nebtsh-4-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492610
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.412555
C1 C5 1.416136
C1 Ti6 2.378634
C2 H13 1.090046
C2 C3 1.418235
C2 Ti6 2.425107
C3 H12 1.089580
C3 C4 1.412717
C4 H14 1.088818
C4 C5 1.418412
C4 Ti6 2.400239
C5 H15 1.088822
C5 Ti6 2.347563
Ti6 C7 2.371902
Ti6 N10 1.693151
Ti6 N11 1.899591
C7 H21 1.093376
C7 H17 1.093205
C7 C8 1.341099
C8 C9 1.312846
C9 H22 1.095545
C9 H23 1.089806
N10 H18 1.018775
N11 H19 1.016172
N11 H20 1.015887

Total SCF energy

Value Units
Total Energy -1269.92132898 Eh
Nuclear Repulsion 832.96693675 Eh
Electronic Energy -2102.88826573 Eh
One Electron Energy -3389.33831555 Eh
Two Electron Energy 1286.45004982 Eh
Potential Energy -2533.93929168 Eh
Kinetic Energy 1264.01796270 Eh
Virial Ratio 2.00467032

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.57984 2.05323 -0.52662
y -1.38968 1.38537 -0.00430
z 2.14068 -1.77750 0.36317
μ [Debye] 1.62603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92132898 Eh
Dispersion correction -0.0258201 Eh
Final Single Point Energy -1269.94714908 Eh
Nuclear Repulsion 832.96693675 Eh
Zero point vibrational energy 0.18136343 Eh
Total enthalpy -1269.75246454 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01609822 Eh
Rotational entropy 0.01433198 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05016579 Eh
Final Gibbs free energy -1269.80263033 Eh

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