GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-24-nebts-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472489
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
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 1

Bond distances

Atom1 Atom2 Distance
H1 C3 1.099661
Pt2 N4 2.251401
Pt2 H10 1.526150
Pt2 C3 2.063586
Pt2 N6 2.194579
Pt2 H5 1.543369
C3 H7 1.103900
C3 H8 1.096449
N4 H12 1.022764
N4 H13 1.022886
N4 H11 1.022591
N6 H9 1.021716
N6 H15 1.023992
N6 H14 1.023024

Total SCF energy

Value Units
Total Energy -273.07168058 Eh
Nuclear Repulsion 216.40523571 Eh
Electronic Energy -489.47691629 Eh
One Electron Energy -836.01532224 Eh
Two Electron Energy 346.53840595 Eh
Potential Energy -465.33196172 Eh
Kinetic Energy 192.26028114 Eh
Virial Ratio 2.42032290

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.67468 -0.68130 -1.35598
y 25.33788 -23.61185 1.72603
z 7.37778 -7.05414 0.32365
μ [Debye] 5.63949

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07168058 Eh
Dispersion correction -0.01046429 Eh
Final Single Point Energy -273.08214487 Eh
Nuclear Repulsion 216.40523571 Eh
Zero point vibrational energy 0.13104089 Eh
Total enthalpy -272.9411268 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01117406 Eh
Rotational entropy 0.01270082 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04402216 Eh
Final Gibbs free energy -272.98514897 Eh

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