GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-12-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472477
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 1.113526
C1 C2 1.404393
C1 Rh6 1.935372
C2 C3 1.384581
C2 H17 1.093200
C3 H15 1.092538
C3 C4 1.414576
C4 H16 1.094103
C4 C5 1.376513
C5 Rh6 2.038503
C5 H19 1.100446
Rh6 P8 2.173700
Rh6 P7 2.334372
P7 H14 1.428507
P7 H12 1.426970
P7 H13 1.424921
P8 H10 1.425590
P8 H9 1.424128
P8 H11 1.422137

Total SCF energy

Value Units
Total Energy -989.45175356 Eh
Nuclear Repulsion 637.68822212 Eh
Electronic Energy -1627.13997568 Eh
One Electron Energy -2671.29099077 Eh
Two Electron Energy 1044.15101509 Eh
Potential Energy -1904.93489764 Eh
Kinetic Energy 915.48314408 Eh
Virial Ratio 2.08079735

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.29362 32.29759 1.00397
y 11.67034 -10.78616 0.88418
z 21.39717 -21.09390 0.30327
μ [Debye] 3.48671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45175356 Eh
Dispersion correction -0.02260241 Eh
Final Single Point Energy -989.47435597 Eh
Nuclear Repulsion 637.68822212 Eh
Zero point vibrational energy 0.13447772 Eh
Total enthalpy -989.32755036 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01500618 Eh
Rotational entropy 0.01437841 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04947194 Eh
Final Gibbs free energy -989.3770223 Eh

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