Title: /Tungsten/W12O42_2H W12O42_2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28689
Program: ADF 2019
Author: Petrus, Enric
Formula: H2O42W12
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: -10
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 -393.4830 eV
Kinetic Energy 442.1748 eV
Coulomb (Steric+OrbInt) Energy 12.5635 eV
XC Energy -448.3687 eV
Solvation -115.7301 eV
Total Bonding Energy -502.8435 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068168
Orthogonalized Fragments: 0.00049621086616
SCF: 0.00037900493650

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 -1310.69466776
quad-xy -11136.87088290
quad-xz -5877.17717333
quad-yy -3950.30362403
quad-yz -6521.13664274
quad-zz 5260.99829178

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.304113 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.736 42.220 254.133 346.089
Internal Energy (kcal.mol-1): 0.889 0.889 139.684 141.462
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 231.606 237.568
G (kJ.mol-1 // kcal.mol-1) -48354.4 // -11557

Timing

Factor
Cpu 43915.11
System 1695.34
Elapsed 46583.46


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