GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-12-idpptsh-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472699
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 1.113562
C1 C2 1.404483
C1 Rh6 1.934523
C2 C3 1.384321
C2 H17 1.093202
C3 H15 1.092537
C3 C4 1.414723
C4 H16 1.094098
C4 C5 1.376209
C5 Rh6 2.039340
C5 H19 1.100341
Rh6 P8 2.173996
Rh6 P7 2.333587
P7 H14 1.428519
P7 H12 1.426915
P7 H13 1.425057
P8 H10 1.425474
P8 H9 1.424213
P8 H11 1.422046

Total SCF energy

Value Units
Total Energy -989.45177917 Eh
Nuclear Repulsion 637.51081884 Eh
Electronic Energy -1626.96259801 Eh
One Electron Energy -2670.93626837 Eh
Two Electron Energy 1043.97367036 Eh
Potential Energy -1904.93572501 Eh
Kinetic Energy 915.48394584 Eh
Virial Ratio 2.08079643

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.47425 32.46544 0.99120
y 11.44985 -10.55225 0.89760
z 20.87975 -20.58162 0.29813
μ [Debye] 3.48240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45177917 Eh
Dispersion correction -0.02258389 Eh
Final Single Point Energy -989.47436306 Eh
Nuclear Repulsion 637.51081884 Eh
Zero point vibrational energy 0.134471 Eh
Total enthalpy -989.32755743 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01502445 Eh
Rotational entropy 0.01437926 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04949106 Eh
Final Gibbs free energy -989.37704848 Eh

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