Title: IR+RAMAN_A-α-AsV3W9O40
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88376
Program: AMS 2021.101
Author: Buils, Jordi
Formula: AsO40V3W9
Calculation type: Geometry optimization Frequencies (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(3V)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

Solvent name: Water
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
COSMO surface area: 1775.20482893
COSMO surface volume: 5045.45829341

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -391.018697 eV
Kinetic Energy 431.374126 eV
Coulomb (Steric+OrbInt) Energy -55.952171 eV
XC Energy -404.278688 eV
Solvation -42.708672 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -462.584113 eV

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.00000087 0.00000000 1.66036956 1.660370

Quadrupole moment

XX YY ZZ XY XZ YZ
2.75327946 -0.00000000 0.00000483 2.75327337 -0.00000000 -5.50655283

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.789212 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.341080 39.275826 220.086445 308.703352
Internal Energy (kcal.mol-1): 0.888729 0.888729 124.023145 125.800604
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 221.341464 227.302805
G (kJ.mol-1 // kcal.mol-1) -44488.8 // -10633.1

Timing

Factor
Cpu 505337.77363700
System 608.86205100
Elapsed 509786.07331204

Input file



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