GENERAL INFO

Title: /Reference_molecules PPh3-Au
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304779
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C18H15AuClP
Calculation type: Geometry optimization Frequencies (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: Tetrahydrofuran
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.18000 Å
Dielectric Constant (EPSL) 7.58000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1162.07105003
COSMO surface volume: 2429.20857914

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -193.230957 eV
Kinetic Energy 213.495506 eV
Coulomb (Steric+OrbInt) Energy -39.885797 eV
XC Energy -204.761968 eV
Solvation -0.439274 eV
Dispersion Energy -2.757739 eV
Total Bonding Energy -227.580218 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024211
Orthogonalized Fragments: 0.00004762894119
SCF: 0.00007908411910

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.31581104 -3.09163149 -7.46358807 10.00459530 -0.88035646 8.31121573

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.003241 eV

Timing

Factor
Cpu 5509.53481900
System 272.04848400
Elapsed 6602.40434599

Input file



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