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 |
Charge: | -6 |
Multiplicity: | 1 |
Solvent name: | Water | |
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 | |
COSMO surface area: | 1775.20482893 | |
COSMO surface volume: | 5045.45829341 |
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 |
X | Y | Z | Total |
---|---|---|---|
0.00000087 | 0.00000000 | 1.66036956 | 1.660370 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
2.75327946 | -0.00000000 | 0.00000483 | 2.75327337 | -0.00000000 | -5.50655283 |
Zero-point | 3.789212 | eV |
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 |
Factor | |
---|---|
Cpu | 505337.77363700 |
System | 608.86205100 |
Elapsed | 509786.07331204 |