GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-12-dneb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472669
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 1.113332
C1 C2 1.404270
C1 Rh6 1.934773
C2 C3 1.384635
C2 H17 1.093236
C3 H15 1.092552
C3 C4 1.414110
C4 H16 1.094145
C4 C5 1.375596
C5 Rh6 2.039539
C5 H19 1.100214
Rh6 P8 2.174079
Rh6 P7 2.335000
P7 H14 1.427999
P7 H12 1.426433
P7 H13 1.424807
P8 H10 1.425169
P8 H9 1.424845
P8 H11 1.421599

Total SCF energy

Value Units
Total Energy -989.45177140 Eh
Nuclear Repulsion 637.30978032 Eh
Electronic Energy -1626.76155172 Eh
One Electron Energy -2670.53212680 Eh
Two Electron Energy 1043.77057508 Eh
Potential Energy -1904.93891713 Eh
Kinetic Energy 915.48714574 Eh
Virial Ratio 2.08079264

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.94748 31.96154 1.01406
y 11.69208 -10.82035 0.87174
z 21.54592 -21.22988 0.31603
μ [Debye] 3.49266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.4517714 Eh
Dispersion correction -0.02256661 Eh
Final Single Point Energy -989.47433801 Eh
Nuclear Repulsion 637.30978032 Eh
Zero point vibrational energy 0.13444129 Eh
Total enthalpy -989.32752192 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01511523 Eh
Rotational entropy 0.01438101 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04958358 Eh
Final Gibbs free energy -989.37710551 Eh

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