Title: Nb_Int1_Or
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66274
Program: ADF 2016
Author: Garay Ruiz, Diego
Formula: C29H38NNbO7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.17000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 4.80000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -363.5934 eV
Kinetic Energy 415.0674 eV
Coulomb (Steric+OrbInt) Energy -94.5084 eV
XC Energy -425.6320 eV
Solvation -0.4367 eV
Dispersion Energy -1.9023 eV
Total Bonding Energy -471.0054 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007283
Orthogonalized Fragments: 0.00007800318497
SCF: 0.00016756354906

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
26.83824838 21.27196278 -2.24985043 -36.09465598 -21.15495975 9.25640760

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 16.393504 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.085 37.280 171.086 253.450
Internal Energy (kcal.mol-1): 0.889 0.889 403.471 405.248
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 154.417 160.378
G (kJ.mol-1 // kcal.mol-1) -44063.2 // -10531.4


Report data Creative Commons License
This HTML file Creative Commons License