GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-12-qci-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472729
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C5H11P2Rh
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 0

Bond distances

Atom1 Atom2 Distance
C1 H18 1.113584
C1 C2 1.405126
C1 Rh6 1.933716
C2 C3 1.383993
C2 H17 1.093121
C3 H15 1.092393
C3 C4 1.415215
C4 H16 1.094055
C4 C5 1.375713
C5 Rh6 2.041034
C5 H19 1.100306
Rh6 P8 2.173931
Rh6 P7 2.333930
P7 H14 1.428795
P7 H12 1.426825
P7 H13 1.425248
P8 H10 1.425895
P8 H9 1.424679
P8 H11 1.422391

Total SCF energy

Value Units
Total Energy -989.45174178 Eh
Nuclear Repulsion 637.67247045 Eh
Electronic Energy -1627.12421224 Eh
One Electron Energy -2671.25876166 Eh
Two Electron Energy 1044.13454942 Eh
Potential Energy -1904.93439037 Eh
Kinetic Energy 915.48264859 Eh
Virial Ratio 2.08079792

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.91387 31.91067 0.99679
y 11.20710 -10.31829 0.88881
z 22.22376 -21.92804 0.29572
μ [Debye] 3.47682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45174178 Eh
Dispersion correction -0.02260679 Eh
Final Single Point Energy -989.47434857 Eh
Nuclear Repulsion 637.67247045 Eh
Zero point vibrational energy 0.13448531 Eh
Total enthalpy -989.32754614 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01498131 Eh
Rotational entropy 0.01437859 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04944725 Eh
Final Gibbs free energy -989.37699339 Eh

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