GENERAL INFO

Title: /Reference_molecules PMe3-Au
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304781
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C3H9AuClP
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: 592.59226521
COSMO surface volume: 1081.71678812

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -47.879254 eV
Kinetic Energy 70.229790 eV
Coulomb (Steric+OrbInt) Energy -31.436434 eV
XC Energy -61.900343 eV
Solvation -0.551167 eV
Dispersion Energy -0.794101 eV
Total Bonding Energy -72.331500 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023194
Orthogonalized Fragments: 0.00001740295468
SCF: 0.00004242578172

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
-7.70500845 50.38679669 147.21865604 47.90587509 23.41862633 -40.20086664

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.008244 eV

Timing

Factor
Cpu 1303.13048500
System 93.73790700
Elapsed 1797.54157686

Input file



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