GENERAL INFO

Title: Mo5O16_0H_BLYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26201
Program: ADF 2019
Author: Petrus, Enric
Formula: Mo5O16
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 LYP )
Exchange only == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
Multiplicity: 1

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 -119.6383 eV
Kinetic Energy -69.1760 eV
Coulomb (Steric+OrbInt) Energy 141.0944 eV
XC Energy -113.0259 eV
Solvation -6.2307 eV
Total Bonding Energy -166.9766 eV

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
7.14431997 5.21725579 0.00000000 5.40101162 0.00000000 -12.54533158

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.337070 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.706 35.986 98.051 179.743
Internal Energy (kcal.mol-1): 0.889 0.889 45.789 47.566
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 83.767 89.729
G (kJ.mol-1 // kcal.mol-1) -16133.5 // -3856

Timing

Factor
Cpu 1494.38
System 260.43
Elapsed 1829.40


Report data Creative Commons License
This HTML file Creative Commons License