Title: Mo7O23_1H_PBE0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26331
Program: ADF 2019
Author: Petrus, Enric
Formula: HMo7O23
Calculation type: Frequencies (Solvation)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge -3
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

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.445152 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.739 38.068 131.907 216.714
Internal Energy (kcal.mol-1): 0.889 0.889 76.945 78.723
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 118.505 124.467
G (kJ.mol-1 // kcal.mol-1) NaN // NaN

Timing

Factor
Cpu 83689.39
System 3705.10
Elapsed 88820.20


Report data Creative Commons License
This HTML file Creative Commons License