GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-12-gsm-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472639
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 1.114928
C1 C2 1.403122
C1 Rh6 1.930359
C2 C3 1.384077
C2 H17 1.093007
C3 H15 1.092588
C3 C4 1.414957
C4 C5 1.375116
C4 H16 1.093924
C5 Rh6 2.043238
C5 H19 1.100425
Rh6 P8 2.175567
Rh6 P7 2.332975
P7 H14 1.428178
P7 H12 1.426443
P7 H13 1.425624
P8 H10 1.425343
P8 H9 1.424269
P8 H11 1.422049

Total SCF energy

Value Units
Total Energy -989.45193108 Eh
Nuclear Repulsion 634.46379811 Eh
Electronic Energy -1623.91572919 Eh
One Electron Energy -2664.85141691 Eh
Two Electron Energy 1040.93568771 Eh
Potential Energy -1904.94141977 Eh
Kinetic Energy 915.48948869 Eh
Virial Ratio 2.08079005

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.41301 29.44571 1.03270
y 12.73747 -11.89066 0.84681
z 20.69034 -20.61370 0.07664
μ [Debye] 3.40015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45193108 Eh
Dispersion correction -0.02222579 Eh
Final Single Point Energy -989.47415687 Eh
Nuclear Repulsion 634.46379811 Eh
Zero point vibrational energy 0.13427534 Eh
Total enthalpy -989.32740607 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01543432 Eh
Rotational entropy 0.01439988 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04992154 Eh
Final Gibbs free energy -989.37732761 Eh

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