GENERAL INFO

Title: HMo8O26
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26306
Program: ADF 2019
Author: Petrus, Enric
Formula: HMo8O26
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: -3

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
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 -207.9601 eV
Kinetic Energy -114.6533 eV
Coulomb (Steric+OrbInt) Energy 248.0210 eV
XC Energy -198.9566 eV
Solvation -11.9567 eV
Total Bonding Energy -285.5056 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028473
Orthogonalized Fragments: 0.00022877521806
SCF: 0.00009815115943

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
286.73195449 -449.93184440 -309.55277809 -345.86711513 -616.03742455 59.13516065

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.455209 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.125 38.460 158.659 244.244
Internal Energy (kcal.mol-1): 0.889 0.889 83.499 85.277
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 142.814 148.776
G (kJ.mol-1 // kcal.mol-1) -27492.5 // -6570.9


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