GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-24-nebtsh-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472549
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 1.099628
Pt2 N4 2.251316
Pt2 H10 1.525999
Pt2 C3 2.063634
Pt2 N6 2.194602
Pt2 H5 1.543400
C3 H7 1.103880
C3 H8 1.096407
N4 H12 1.022780
N4 H13 1.022861
N4 H11 1.022637
N6 H9 1.021728
N6 H15 1.023969
N6 H14 1.023055

Total SCF energy

Value Units
Total Energy -273.07168050 Eh
Nuclear Repulsion 216.40805444 Eh
Electronic Energy -489.47973494 Eh
One Electron Energy -836.02109245 Eh
Two Electron Energy 346.54135751 Eh
Potential Energy -465.33211500 Eh
Kinetic Energy 192.26043450 Eh
Virial Ratio 2.42032177

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.68919 -0.66747 -1.35665
y 25.33627 -23.60970 1.72657
z 7.42420 -7.09995 0.32426
μ [Debye] 5.64181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.0716805 Eh
Dispersion correction -0.01046478 Eh
Final Single Point Energy -273.08214528 Eh
Nuclear Repulsion 216.40805444 Eh
Zero point vibrational energy 0.13104296 Eh
Total enthalpy -272.94112615 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0111741 Eh
Rotational entropy 0.01270078 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04402216 Eh
Final Gibbs free energy -272.98514832 Eh

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