GENERAL INFO

Title: /Reference_molecules tBu2PMe-Ni
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304776
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C12H21NiO3P
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: 941.31144176
COSMO surface volume: 2290.30709794

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -155.535655 eV
Kinetic Energy 204.285901 eV
Coulomb (Steric+OrbInt) Energy -77.524590 eV
XC Energy -185.946538 eV
Solvation -0.127458 eV
Dispersion Energy -2.567492 eV
Total Bonding Energy -217.415822 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018197
Orthogonalized Fragments: 0.00003801955360
SCF: 0.00010370561836

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
-54.31274525 59.72965342 64.65432527 8.37633438 84.17833571 45.93641087

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.004353 eV

Timing

Factor
Cpu 14197.30159000
System 692.69848600
Elapsed 16485.22464895

Input file



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