GENERAL INFO

Title: Mo2O7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26323
Program: ADF 2019
Author: Petrus, Enric
Formula: Mo2O7
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: -2

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 -45.5338 eV
Kinetic Energy -12.0678 eV
Coulomb (Steric+OrbInt) Energy 44.7967 eV
XC Energy -58.6790 eV
Solvation -7.5176 eV
Total Bonding Energy -79.0014 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007562
Orthogonalized Fragments: 0.00006238402436
SCF: 0.00002066262052

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
132.90321669 28.17490553 32.01377433 -106.78126580 -152.27215138 -26.12195089

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.533801 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.069 31.412 30.152 104.634
Internal Energy (kcal.mol-1): 0.889 0.889 17.171 18.948
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 27.300 33.262
G (kJ.mol-1 // kcal.mol-1) -7671.2 // -1833.5


Report data Creative Commons License
This HTML file Creative Commons License