GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-12-nebtsh-ccnv-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492639
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.113527
C1 C2 1.404433
C1 Rh6 1.934279
C2 C3 1.384449
C2 H17 1.093201
C3 H15 1.092556
C3 C4 1.414582
C4 H16 1.094097
C4 C5 1.376287
C5 Rh6 2.039333
C5 H19 1.100359
Rh6 P8 2.174009
Rh6 P7 2.334194
P7 H14 1.428505
P7 H12 1.426857
P7 H13 1.425022
P8 H10 1.425454
P8 H9 1.424254
P8 H11 1.422089

Total SCF energy

Value Units
Total Energy -989.45178918 Eh
Nuclear Repulsion 637.37597277 Eh
Electronic Energy -1626.82776195 Eh
One Electron Energy -2670.66731067 Eh
Two Electron Energy 1043.83954873 Eh
Potential Energy -1904.93531180 Eh
Kinetic Energy 915.48352262 Eh
Virial Ratio 2.08079694

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.46213 32.46291 1.00077
y 11.68083 -10.79858 0.88225
z 20.51451 -20.20583 0.30869
μ [Debye] 3.48068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45178918 Eh
Dispersion correction -0.02257105 Eh
Final Single Point Energy -989.47436023 Eh
Nuclear Repulsion 637.37597277 Eh
Zero point vibrational energy 0.13446056 Eh
Total enthalpy -989.32755953 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01503654 Eh
Rotational entropy 0.01437974 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04950362 Eh
Final Gibbs free energy -989.37706315 Eh

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