GENERAL INFO

Title: /Reference_molecules tBu2PMe-Au
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304777
Program: AMS 2022.104
Author: Castro, Abril C.
Formula: C9H21AuClP
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: 867.40286220
COSMO surface volume: 2003.61235226

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -113.003537 eV
Kinetic Energy 160.748419 eV
Coulomb (Steric+OrbInt) Energy -65.817708 eV
XC Energy -150.106465 eV
Solvation -0.491764 eV
Dispersion Energy -2.132323 eV
Total Bonding Energy -170.803374 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023681
Orthogonalized Fragments: 0.00002927041961
SCF: 0.00009502192770

MOs / SFO gross populations

AllHomo/Lumo range:

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
-86.21355920 113.26122149 115.09373861 12.47422869 141.52210964 73.73933050

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.006199 eV

Timing

Factor
Cpu 3422.25336800
System 127.57867900
Elapsed 3908.07294393

Input file



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