GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-24-qci-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472741
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 1.099842
Pt2 N4 2.257347
Pt2 H10 1.525855
Pt2 C3 2.063296
Pt2 N6 2.193763
Pt2 H5 1.542458
C3 H7 1.103717
C3 H8 1.096618
N4 H12 1.022745
N4 H13 1.022882
N4 H11 1.022595
N6 H9 1.021893
N6 H15 1.024617
N6 H14 1.022908

Total SCF energy

Value Units
Total Energy -273.07161685 Eh
Nuclear Repulsion 216.29319459 Eh
Electronic Energy -489.36481144 Eh
One Electron Energy -835.79788111 Eh
Two Electron Energy 346.43306967 Eh
Potential Energy -465.33083816 Eh
Kinetic Energy 192.25922131 Eh
Virial Ratio 2.42033040

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.56666 -0.78220 -1.34887
y 25.70504 -23.94618 1.75886
z 6.83885 -6.52811 0.31074
μ [Debye] 5.68909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07161685 Eh
Dispersion correction -0.01045881 Eh
Final Single Point Energy -273.08207566 Eh
Nuclear Repulsion 216.29319459 Eh
Zero point vibrational energy 0.13098503 Eh
Total enthalpy -272.94107558 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01127678 Eh
Rotational entropy 0.01270354 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.0441276 Eh
Final Gibbs free energy -272.98520318 Eh

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