GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-12-nebtsh-4-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492619
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 1.113469
C1 C2 1.404271
C1 Rh6 1.934602
C2 C3 1.384572
C2 H17 1.093201
C3 H15 1.092554
C3 C4 1.414455
C4 H16 1.094097
C4 C5 1.376420
C5 Rh6 2.038762
C5 H19 1.100390
Rh6 P8 2.174019
Rh6 P7 2.334431
P7 H14 1.428502
P7 H12 1.426850
P7 H13 1.424982
P8 H10 1.425503
P8 H9 1.424195
P8 H11 1.422109

Total SCF energy

Value Units
Total Energy -989.45178639 Eh
Nuclear Repulsion 637.39794706 Eh
Electronic Energy -1626.84973345 Eh
One Electron Energy -2670.71100535 Eh
Two Electron Energy 1043.86127190 Eh
Potential Energy -1904.93521505 Eh
Kinetic Energy 915.48342865 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 -31.43534 32.43845 1.00311
y 11.68043 -10.79692 0.88351
z 20.52727 -20.21756 0.30971
μ [Debye] 3.48768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45178639 Eh
Dispersion correction -0.0225736 Eh
Final Single Point Energy -989.47436 Eh
Nuclear Repulsion 637.39794706 Eh
Zero point vibrational energy 0.13446099 Eh
Total enthalpy -989.32755955 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01503427 Eh
Rotational entropy 0.01437936 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04950098 Eh
Final Gibbs free energy -989.37706053 Eh

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