GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-24-nebtsh-noew-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492682
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.099679
Pt2 N4 2.251410
Pt2 H10 1.526069
Pt2 C3 2.063590
Pt2 N6 2.194598
Pt2 H5 1.543267
C3 H7 1.103908
C3 H8 1.096429
N4 H12 1.022770
N4 H13 1.022873
N4 H11 1.022660
N6 H9 1.021720
N6 H15 1.024030
N6 H14 1.023046

Total SCF energy

Value Units
Total Energy -273.07168087 Eh
Nuclear Repulsion 216.40727227 Eh
Electronic Energy -489.47895314 Eh
One Electron Energy -836.01958319 Eh
Two Electron Energy 346.54063004 Eh
Potential Energy -465.33192514 Eh
Kinetic Energy 192.26024426 Eh
Virial Ratio 2.42032318

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.69887 -0.65879 -1.35765
y 25.31084 -23.58565 1.72519
z 7.53325 -7.19998 0.33327
μ [Debye] 5.64403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07168087 Eh
Dispersion correction -0.01046481 Eh
Final Single Point Energy -273.08214568 Eh
Nuclear Repulsion 216.40727227 Eh
Zero point vibrational energy 0.13104938 Eh
Total enthalpy -272.94112717 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01115928 Eh
Rotational entropy 0.01270079 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04400736 Eh
Final Gibbs free energy -272.98513453 Eh

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