GENERAL INFO

Title: Mo1O4_2H_BLYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26209
Program: ADF 2019
Author: Petrus, Enric
Formula: H2MoO4
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: 0
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 -28.8980 eV
Kinetic Energy -1.8642 eV
Coulomb (Steric+OrbInt) Energy 17.0111 eV
XC Energy -29.7386 eV
Solvation -0.7332 eV
Total Bonding Energy -44.2229 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004385
Orthogonalized Fragments: 0.00001716834838
SCF: 0.00001623997021

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
6.47078761 7.10734695 6.61489503 11.37036807 -0.32773747 -17.84115568

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.815966 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.191 26.588 16.549 84.327
Internal Energy (kcal.mol-1): 0.889 0.889 21.620 23.397
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 17.164 23.126
G (kJ.mol-1 // kcal.mol-1) -4271.7 // -1021

Timing

Factor
Cpu 80.00
System 37.89
Elapsed 124.10


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