GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-12-nebtsh-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472537
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 1.113458
C1 C2 1.404252
C1 Rh6 1.934755
C2 C3 1.384600
C2 H17 1.093199
C3 H15 1.092554
C3 C4 1.414428
C4 H16 1.094102
C4 C5 1.376483
C5 Rh6 2.038521
C5 H19 1.100391
Rh6 P8 2.174029
Rh6 P7 2.334481
P7 H14 1.428495
P7 H12 1.426885
P7 H13 1.424949
P8 H10 1.425529
P8 H9 1.424171
P8 H11 1.422122

Total SCF energy

Value Units
Total Energy -989.45177963 Eh
Nuclear Repulsion 637.46526182 Eh
Electronic Energy -1626.91704145 Eh
One Electron Energy -2670.84549726 Eh
Two Electron Energy 1043.92845581 Eh
Potential Energy -1904.93520292 Eh
Kinetic Energy 915.48342329 Eh
Virial Ratio 2.08079705

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.43630 32.44071 1.00440
y 11.79662 -10.91378 0.88284
z 20.59066 -20.28188 0.30878
μ [Debye] 3.48845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45177963 Eh
Dispersion correction -0.02258058 Eh
Final Single Point Energy -989.4743602 Eh
Nuclear Repulsion 637.46526182 Eh
Zero point vibrational energy 0.13446487 Eh
Total enthalpy -989.32755841 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01502773 Eh
Rotational entropy 0.01437907 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04949415 Eh
Final Gibbs free energy -989.37705256 Eh

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