GENERAL INFO

Title: Mo8O26
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26317
Program: ADF 2019
Author: Petrus, Enric
Formula: Mo8O26
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: -4

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 -203.5978 eV
Kinetic Energy -119.3900 eV
Coulomb (Steric+OrbInt) Energy 260.2876 eV
XC Energy -202.2047 eV
Solvation -21.2727 eV
Total Bonding Energy -286.1777 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028429
Orthogonalized Fragments: 0.00022158122310
SCF: 0.00009597701814

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
412.20782326 -566.60925216 -393.74691949 -434.64708713 -841.81947020 22.43926387

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.172544 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.123 38.446 157.826 243.395
Internal Energy (kcal.mol-1): 0.889 0.889 76.840 78.618
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 141.603 147.565
G (kJ.mol-1 // kcal.mol-1) -27584.2 // -6592.8


Report data Creative Commons License
This HTML file Creative Commons License