Title: /Tungsten/W04O15_2H W04O15_2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28672
Program: ADF 2019
Author: Petrus, Enric
Formula: H2O15W4
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
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
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 -130.7119 eV
Kinetic Energy 162.6941 eV
Coulomb (Steric+OrbInt) Energy -26.4841 eV
XC Energy -161.5501 eV
Solvation -25.6949 eV
Total Bonding Energy -181.7469 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023717
Orthogonalized Fragments: 0.00019602717217
SCF: 0.00017281224079

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -1083.72479880
quad-xy -2591.83507189
quad-xz -683.52846373
quad-yy -553.69747627
quad-yz -647.42876216
quad-zz 1637.42227508

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.800254 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.515 36.434 92.628 175.576
Internal Energy (kcal.mol-1): 0.889 0.889 55.423 57.201
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 78.335 84.297
G (kJ.mol-1 // kcal.mol-1) -17513.1 // -4185.7

Timing

Factor
Cpu 3696.31
System 517.34
Elapsed 4427.12


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