GENERAL INFO

Title: /Reference_molecules tBu3P-Au
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304775
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C12H27AuClP
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: 974.87318093
COSMO surface volume: 2413.18660011

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -145.242477 eV
Kinetic Energy 205.991127 eV
Coulomb (Steric+OrbInt) Energy -82.852628 eV
XC Energy -194.234190 eV
Solvation -0.475002 eV
Dispersion Energy -2.887467 eV
Total Bonding Energy -219.700637 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023933
Orthogonalized Fragments: 0.00003314386500
SCF: 0.00012081534731

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
-67.29932944 110.76799038 130.96039979 -7.81759649 140.28216841 75.11692593

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.006422 eV

Timing

Factor
Cpu 17644.95853200
System 894.01722100
Elapsed 19973.90387607

Input file



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