GENERAL INFO

Title: Mo1O4_1H_BLYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26210
Program: ADF 2019
Author: Petrus, Enric
Formula: HMoO4
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 LYP )
Exchange only == 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: -1
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 -25.2889 eV
Kinetic Energy 0.3777 eV
Coulomb (Steric+OrbInt) Energy 16.3769 eV
XC Energy -33.7599 eV
Solvation -2.7226 eV
Total Bonding Energy -45.0167 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004364
Orthogonalized Fragments: 0.00003126168812
SCF: 0.00001462947380

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
17.98294441 8.70477084 4.13269599 15.26951370 -11.34999321 -33.25245811

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.541441 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.172 26.497 13.922 81.592
Internal Energy (kcal.mol-1): 0.889 0.889 14.805 16.582
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 14.420 20.382
G (kJ.mol-1 // kcal.mol-1) -4373.4 // -1045.3

Timing

Factor
Cpu 57.33
System 29.95
Elapsed 91.63


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