GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-12-nebtsh-5-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501357
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.113488
C1 C2 1.404317
C1 Rh6 1.934760
C2 C3 1.384558
C2 H17 1.093199
C3 H15 1.092554
C3 C4 1.414458
C4 H16 1.094098
C4 C5 1.376454
C5 Rh6 2.038607
C5 H19 1.100380
Rh6 P8 2.174045
Rh6 P7 2.334368
P7 H14 1.428480
P7 H12 1.426929
P7 H13 1.424934
P8 H10 1.425493
P8 H9 1.424211
P8 H11 1.422112

Total SCF energy

Value Units
Total Energy -989.45177942 Eh
Nuclear Repulsion 637.47163501 Eh
Electronic Energy -1626.92341443 Eh
One Electron Energy -2670.85845689 Eh
Two Electron Energy 1043.93504246 Eh
Potential Energy -1904.93537147 Eh
Kinetic Energy 915.48359205 Eh
Virial Ratio 2.08079685

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.43516 32.43857 1.00341
y 11.71701 -10.83542 0.88159
z 20.73592 -20.42498 0.31094
μ [Debye] 3.48580

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45177942 Eh
Dispersion correction -0.02258041 Eh
Final Single Point Energy -989.47435982 Eh
Nuclear Repulsion 637.47163501 Eh
Zero point vibrational energy 0.1344659 Eh
Total enthalpy -989.32755711 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01502733 Eh
Rotational entropy 0.01437936 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04949404 Eh
Final Gibbs free energy -989.37705115 Eh

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