GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-3-nebtsh-ccnv-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492601
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 1.088532
C1 C2 1.412558
C1 C5 1.416136
C1 Ti6 2.378636
C2 H13 1.090046
C2 C3 1.418224
C2 Ti6 2.425134
C3 H12 1.089580
C3 C4 1.412723
C4 H14 1.088818
C4 C5 1.418407
C4 Ti6 2.400215
C5 H15 1.088822
C5 Ti6 2.347557
Ti6 C7 2.371886
Ti6 N10 1.693154
Ti6 N11 1.899589
C7 H21 1.093376
C7 H17 1.093204
C7 C8 1.341104
C8 C9 1.312846
C9 H22 1.095545
C9 H23 1.089806
N10 H18 1.018776
N11 H19 1.016172
N11 H20 1.015887

Total SCF energy

Value Units
Total Energy -1269.92132923 Eh
Nuclear Repulsion 832.96640136 Eh
Electronic Energy -2102.88773059 Eh
One Electron Energy -3389.33719175 Eh
Two Electron Energy 1286.44946116 Eh
Potential Energy -2533.93931145 Eh
Kinetic Energy 1264.01798221 Eh
Virial Ratio 2.00467030

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58008 2.05342 -0.52666
y -1.38964 1.38534 -0.00430
z 2.14034 -1.77717 0.36317
μ [Debye] 1.62612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92132923 Eh
Dispersion correction -0.02581995 Eh
Final Single Point Energy -1269.94714918 Eh
Nuclear Repulsion 832.96640136 Eh
Zero point vibrational energy 0.18136365 Eh
Total enthalpy -1269.75246445 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01609825 Eh
Rotational entropy 0.01433199 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05016583 Eh
Final Gibbs free energy -1269.80263028 Eh

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