GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-24-gsm-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472651
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 1.099586
Pt2 C3 2.062734
Pt2 N4 2.253302
Pt2 H10 1.525962
Pt2 N6 2.196292
Pt2 H5 1.542643
C3 H8 1.096715
C3 H7 1.103844
N4 H12 1.022790
N4 H11 1.022471
N4 H13 1.022900
N6 H15 1.024069
N6 H14 1.022220
N6 H9 1.022037

Total SCF energy

Value Units
Total Energy -273.07144286 Eh
Nuclear Repulsion 216.38405204 Eh
Electronic Energy -489.45549490 Eh
One Electron Energy -835.97578403 Eh
Two Electron Energy 346.52028913 Eh
Potential Energy -465.33369530 Eh
Kinetic Energy 192.26225244 Eh
Virial Ratio 2.42030710

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.67036 -0.68881 -1.35917
y 25.12624 -23.38514 1.74110
z 9.04019 -8.58542 0.45477
μ [Debye] 5.73207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07144286 Eh
Dispersion correction -0.0104667 Eh
Final Single Point Energy -273.08190956 Eh
Nuclear Repulsion 216.38405204 Eh
Zero point vibrational energy 0.13084367 Eh
Total enthalpy -272.94185059 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00962137 Eh
Rotational entropy 0.01270166 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04247032 Eh
Final Gibbs free energy -272.98432091 Eh

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