Title: /Molybdenum/Mo5O22_7H Mo5O22_7H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28757
Program: ADF 2019
Author: Petrus, Enric
Formula: H7Mo5O22
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Temperature 298.150000 K
Pressure 1.000000 atm


Atomic coordinates [Å]


Charge: -7

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 -150.1581 eV
Kinetic Energy -18.8578 eV
Coulomb (Steric+OrbInt) Energy 192.4889 eV
XC Energy -215.2541 eV
Solvation -69.1104 eV
Total Bonding Energy -260.8915 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024240
Orthogonalized Fragments: 0.00016060174222
SCF: 0.00009811905601

MOs / SFO gross populations

AllHomo/Lumo range:

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 183.01103268
quad-xy 805.75987972
quad-xz 219.10091503
quad-yy -875.07104581
quad-yz -463.49318896
quad-zz 692.06001313

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.717490 eV


Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.092 37.709 131.394 215.195
Internal Energy (kcal.mol-1): 0.889 0.889 106.979 108.756
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 120.388 126.349
G (kJ.mol-1 // kcal.mol-1) -24983.1 // -5971.1

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